Thermal parameters (Hartree/particle) and dipole moment (Debye) of I12_a–d and In_d^a.

Parameter		I12a	I 12 b	I 12 c	I 6 d	I 8 d	I 10 d	I 12 d	I 14 d	I 16 d
E corr		0.7671	0.7625	0.735129	0.553804	0.610854	0.667968	0.725161	0.782295	0.839413
ZPVE		−1977.50	−1902.30	−1863.04	−2086.95	−2165.52	−2244.09	−2322.65	−2401.22	−2479.79
E tot		−1977.50	−1902.28	−1863.00	−2086.92	−2165.48	−2244.05	−2322.61	−2401.17	−2479.74
H		−1977.50	−1902.28	−1863.00	−2086.92	−2165.48	−2244.04	−2322.61	−2401.17	−2479.74
G		−1977.60	−1902.42	−1863.13	−2087.03	−2165.60	2244.17	−2322.74	−2401.31	−2479.89
Total dipole moment		6.93	6.85	7.21	9.42	9.47	9.50	9.51	9.52	8.67
Polarizability α		610.52	594.83	578.59	524.99	549.70	573.86	597.77	621.52	645.13
Twist angles	A–B	31.57	37.26	38.86	39.10	39.33	39.50	39.52	39.49	39.47
	B–C	12.93	2.24	7.61	1.22	1.08	2.04	2.42	2.24	2.27

^aZPVE: sum of electronic and zero-point energies; E_tot: sum of electronic and thermal energies; H: sum of electronic and thermal enthalpies; G: sum of electronic and thermal free energies.