Molecule SMILES: CN=C1CN=COCO1
Rotational constants A, B, C (GHz): 3.2714, 1.28368, 1.0219
Dipole moment mu (Debye): 2.5195
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1170.4489
Zero-point vibrational energy (Hartree): 0.136829
Internal energy at 0 K (Hartree): -455.146036
Internal energy at 298.15 K (Hartree): -455.137578
Enthalpy at 298.15 K (Hartree): -455.136634
Free energy at 298.15 K (Hartree): -455.180339
Heat capacity at 298.15 K (cal/mol K): 30.071
Atomization energy at 0 K (kcal/mol): -1639.751298008
Atomization energy at 298.15 K (kcal/mol): -1649.5523610791
Atomization enthalpy at 298.15 K (kcal/mol): -1659.035277087
Atomization free energy at 298.15 K (kcal/mol): -1524.52056532