Table 3.

Stability and Topological Indicators for the Six Isomers of C₃₄

LI	PG	P1	ΔEDFT	ΔEA				A	V	W	NHC	NPM
1	C2	17	74.93	13.5	0.069	0.424	0.0267	81.41	60.30	1978	28	212
2	Cs	15	28.10	4.2	0.120	0.150	−0.153	81.27	61.70	1975	58	219
2(T)	Cs	15	24.55	4.2	—	—	—	81.32	61.69	1975	58	219
3	Cs	15	31.48	4.0	0.368	0.406	0.0945	81.42	61.80	1973	52	196
4	C2	15	15.19	5.5	0.343	0.619	0.2229	81.32	62.06	1976	33	229
5	C2	14	0	0	0.006	0.480	0.1333	81.28	62.27	1973	42	204
6	C3v	15	33.70	7.8	0	0.225	−0.094	81.42	61.79	1971	66	195
6(T)	C3v	15	31.54	7.8	—	—	—	81.40	61.75	1971	66	195

L_I is the numbering scheme according to the lexicographically ordered face spiral pentagon indices, PG the ideal point group, P₁ the pentagon signature, energy differences (in kcal/mol) ΔE^DFT the DFT(PBE) energy difference to the most stable isomer (kcal/mol), ΔE^A the Alcami energy difference to the most stable isomer (kcal/mol), energy gaps (in eV) the Hückel HOMO-LUMO gap, the PBE HOMO-LUMO gap, the singlet-triplet gap (in eV), A the surface area (Ų), V the volume (ų), W the Wiener index (see Ref 188), N_HC the number of Hamiltonian cycles, and N_PM the number of perfect matchings. The symbol (T) for isomers 2 and 6 in the first column indicates that the triplet electronic state is taken instead of the singlet state.