Molecule SMILES: OC1CC2=CCC(=O)C12
Rotational constants A, B, C (GHz): 2.54564, 1.71772, 1.23312
Dipole moment mu (Debye): 3.5491
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1025.2074
Zero-point vibrational energy (Hartree): 0.13555
Internal energy at 0 K (Hartree): -421.816991
Internal energy at 298.15 K (Hartree): -421.809137
Enthalpy at 298.15 K (Hartree): -421.808193
Free energy at 298.15 K (Hartree): -421.849507
Heat capacity at 298.15 K (cal/mol K): 30.198
Atomization energy at 0 K (kcal/mol): -1730.823561705
Atomization energy at 298.15 K (kcal/mol): -1741.0048952301
Atomization enthalpy at 298.15 K (kcal/mol): -1750.487811238
Atomization free energy at 298.15 K (kcal/mol): -1615.0876842721