Molecule SMILES: OC1CC2CC2C1=O
Rotational constants A, B, C (GHz): 2.82733, 2.34143, 1.71039
Dipole moment mu (Debye): 2.0587
Isotropic polarizability alpha (Bohr^3): 64.25
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 805.4237
Zero-point vibrational energy (Hartree): 0.131816
Internal energy at 0 K (Hartree): -383.754433
Internal energy at 298.15 K (Hartree): -383.747497
Enthalpy at 298.15 K (Hartree): -383.746552
Free energy at 298.15 K (Hartree): -383.785475
Heat capacity at 298.15 K (cal/mol K): 26.917
Atomization energy at 0 K (kcal/mol): -1595.4159046311
Atomization energy at 298.15 K (kcal/mol): -1605.2841111651
Atomization enthalpy at 298.15 K (kcal/mol): -1614.174031168
Atomization free energy at 298.15 K (kcal/mol): -1487.8821973371