Molecule SMILES: O=CCC12CC(N1)C2=O
Rotational constants A, B, C (GHz): 3.03141, 1.17195, 1.02201
Dipole moment mu (Debye): 4.2859
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1176.4661
Zero-point vibrational energy (Hartree): 0.122691
Internal energy at 0 K (Hartree): -437.831247
Internal energy at 298.15 K (Hartree): -437.823046
Enthalpy at 298.15 K (Hartree): -437.822102
Free energy at 298.15 K (Hartree): -437.865139
Heat capacity at 298.15 K (cal/mol K): 29.618
Atomization energy at 0 K (kcal/mol): -1591.1651586651
Atomization energy at 298.15 K (kcal/mol): -1600.239566314
Atomization enthalpy at 298.15 K (kcal/mol): -1609.129486317
Atomization free energy at 298.15 K (kcal/mol): -1482.6701075831