Table 1.

Thermodynamic parameters of C₄H₅NO molecules with the lowest and highest energy within the structural group.

Structure		E (Zpve), a.u.	H, a.u.	G (298), a.u.	ΔG (kcal/mol)
1. 5-membered heterocycles
	000	−285.229335	−285.22337	−285.257581	0.00
	032	−285.142275	−285.136263	−285.170717	54.51
2. 6-membered heterocycles
	100	−285.186593	−285.180805	−285.215020	26.71
	107	−285.115525	−285.109668	−285.143535	71.57
3. 4-membered heterocycles
	200	−285.182089	−285.175665	−285.211225	29.09
	206	−285.090918	−285.089974	−285.124975	83.21
4. Saturated 3-membered cycles
	300	−285.199137	−285.192356	−285.229628	17.54
	310	−285.079089	−285.072104	−285.108475	93.57
5. Unsaturated 3-membered cycles
	400	−285.167990	−285.159793	−285.202046	34.83
	420	−285.036752	−285.030302	−285.065684	120.42
6. Bicyclic compounds
	500	−285.149514	−285.142922	−285.178297	49.73
	506	−285.053587	−285.047092	−285.082369	109.95
7. Acyclic nitriles
	600	−285.215399	−285.208703	−285.244724	8.05
	617	−285.161402	−285.154494	−285.191744	41.29
8. Conjugated trienes
	700	−285.177734	−285.171310	−285.206924	31.77
	704	−285.162554	−285.155721	−285.192477	40.83
9. Acetylenes
	800	−285.170278	−285.162663	−285.201201	35.36
	802	−285.101478	−285.093917	−285.132200	78.66
10. Allenes
	900	−285.191324	−285.183876	−285.222050	22.28
	906	−285.128969	−285.121207	−285.159660	61.43
11. Acyclic isonitriles
	1000	−285.177682	−285.170656	−285.207548	31.38
	1009	−285.143396	−285.136367	−285.173026	53.04
12. Carbenes
	1100	−285.153903	−285.147722	−285.182830	46.89
	1106	−285.105616	−285.098696	−285.135632	76.50
13. Bipolar compounds
	1200	−285.135776	−285.130117	−285.163639	58.52
	1201	−285.131281	−285.125617	−285.159143	61.75
14. Intermolecular associates
	1300	−285.167303	−285.158443	−285.200968	35.53
	1301	−285.164966	−285.155864	−285.200403	46.78