Molecule SMILES: CC1CN1C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.49508, 1.30775, 1.13229
Dipole moment mu (Debye): 2.4292
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1191.3644
Zero-point vibrational energy (Hartree): 0.168789
Internal energy at 0 K (Hartree): -403.109801
Internal energy at 298.15 K (Hartree): -403.100517
Enthalpy at 298.15 K (Hartree): -403.099573
Free energy at 298.15 K (Hartree): -403.144036
Heat capacity at 298.15 K (cal/mol K): 34.694
Atomization energy at 0 K (kcal/mol): -1901.950913586
Atomization energy at 298.15 K (kcal/mol): -1913.9005674731
Atomization enthalpy at 298.15 K (kcal/mol): -1925.162471496
Atomization free energy at 298.15 K (kcal/mol): -1767.1851982191