Molecule SMILES: OC12CC1CCCC2=O
Rotational constants A, B, C (GHz): 2.25005, 1.84952, 1.21981
Dipole moment mu (Debye): 3.079
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1056.3525
Zero-point vibrational energy (Hartree): 0.160459
Internal energy at 0 K (Hartree): -423.052323
Internal energy at 298.15 K (Hartree): -423.044389
Enthalpy at 298.15 K (Hartree): -423.043444
Free energy at 298.15 K (Hartree): -423.084479
Heat capacity at 298.15 K (cal/mol K): 31.731
Atomization energy at 0 K (kcal/mol): -1878.1538897791
Atomization energy at 298.15 K (kcal/mol): -1890.0621280721
Atomization enthalpy at 298.15 K (kcal/mol): -1900.730408581
Atomization free energy at 298.15 K (kcal/mol): -1748.8211473341