Molecule SMILES: O=CC1C2CC1(N2)C=O
Rotational constants A, B, C (GHz): 2.25556, 1.65651, 1.16089
Dipole moment mu (Debye): 2.3073
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1055.8198
Zero-point vibrational energy (Hartree): 0.123144
Internal energy at 0 K (Hartree): -437.819208
Internal energy at 298.15 K (Hartree): -437.811121
Enthalpy at 298.15 K (Hartree): -437.810177
Free energy at 298.15 K (Hartree): -437.85269
Heat capacity at 298.15 K (cal/mol K): 29.148
Atomization energy at 0 K (kcal/mol): -1583.6105778141
Atomization energy at 298.15 K (kcal/mol): -1592.7565214891
Atomization enthalpy at 298.15 K (kcal/mol): -1601.646441492
Atomization free energy at 298.15 K (kcal/mol): -1474.858248042