Molecule SMILES: OC1COC2CC12C=O
Rotational constants A, B, C (GHz): 2.52423, 1.5183, 1.13988
Dipole moment mu (Debye): 2.0124
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1076.0262
Zero-point vibrational energy (Hartree): 0.135225
Internal energy at 0 K (Hartree): -458.953486
Internal energy at 298.15 K (Hartree): -458.945259
Enthalpy at 298.15 K (Hartree): -458.944315
Free energy at 298.15 K (Hartree): -458.986324
Heat capacity at 298.15 K (cal/mol K): 30.855
Atomization energy at 0 K (kcal/mol): -1679.7995498971
Atomization energy at 298.15 K (kcal/mol): -1689.7461950561
Atomization enthalpy at 298.15 K (kcal/mol): -1699.229111064
Atomization free energy at 298.15 K (kcal/mol): -1564.00970669