Molecule SMILES: O=CC12CC1C1CC1O2
Rotational constants A, B, C (GHz): 3.60799, 1.40312, 1.19257
Dipole moment mu (Debye): 4.0967
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1044.3913
Zero-point vibrational energy (Hartree): 0.135822
Internal energy at 0 K (Hartree): -421.799213
Internal energy at 298.15 K (Hartree): -421.791911
Enthalpy at 298.15 K (Hartree): -421.790967
Free energy at 298.15 K (Hartree): -421.830941
Heat capacity at 298.15 K (cal/mol K): 28.924
Atomization energy at 0 K (kcal/mol): -1719.6677067031
Atomization energy at 298.15 K (kcal/mol): -1730.1954251961
Atomization enthalpy at 298.15 K (kcal/mol): -1739.678341204
Atomization free energy at 298.15 K (kcal/mol): -1603.437352178