Molecule SMILES: O=COC1CC2CC1O2
Rotational constants A, B, C (GHz): 4.74579, 0.95424, 0.93255
Dipole moment mu (Debye): 5.0995
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1270.1713
Zero-point vibrational energy (Hartree): 0.136475
Internal energy at 0 K (Hartree): -458.9575
Internal energy at 298.15 K (Hartree): -458.949946
Enthalpy at 298.15 K (Hartree): -458.949002
Free energy at 298.15 K (Hartree): -458.990686
Heat capacity at 298.15 K (cal/mol K): 28.192
Atomization energy at 0 K (kcal/mol): -1682.3183710231
Atomization energy at 298.15 K (kcal/mol): -1692.6873297391
Atomization enthalpy at 298.15 K (kcal/mol): -1702.170245747
Atomization free energy at 298.15 K (kcal/mol): -1566.7469009481