Molecule SMILES: OC1CC1CC(=O)C=O
Rotational constants A, B, C (GHz): 3.00606, 0.90428, 0.86269
Dipole moment mu (Debye): 2.4866
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0894
HOMO-LUMO gap (Hartree): 0.1552
Electronic spatial extent r2 (Bohr^2): 1398.4093
Zero-point vibrational energy (Hartree): 0.132594
Internal energy at 0 K (Hartree): -458.958246
Internal energy at 298.15 K (Hartree): -458.948743
Enthalpy at 298.15 K (Hartree): -458.947798
Free energy at 298.15 K (Hartree): -458.994274
Heat capacity at 298.15 K (cal/mol K): 33.289
Atomization energy at 0 K (kcal/mol): -1682.7864927371
Atomization energy at 298.15 K (kcal/mol): -1691.9324364121
Atomization enthalpy at 298.15 K (kcal/mol): -1701.414724911
Atomization free energy at 298.15 K (kcal/mol): -1568.9984032401