Molecule SMILES: OC12CC1N1C2CC1=O
Rotational constants A, B, C (GHz): 3.77031, 1.41323, 1.24172
Dipole moment mu (Debye): 3.3512
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 996.7943
Zero-point vibrational energy (Hartree): 0.124149
Internal energy at 0 K (Hartree): -437.838304
Internal energy at 298.15 K (Hartree): -437.83104
Enthalpy at 298.15 K (Hartree): -437.830096
Free energy at 298.15 K (Hartree): -437.869802
Heat capacity at 298.15 K (cal/mol K): 28.898
Atomization energy at 0 K (kcal/mol): -1595.593489678
Atomization energy at 298.15 K (kcal/mol): -1605.25587326
Atomization enthalpy at 298.15 K (kcal/mol): -1614.145793263
Atomization free energy at 298.15 K (kcal/mol): -1485.59618205