Molecule SMILES: O=CC1(CO1)C1CCO1
Rotational constants A, B, C (GHz): 2.52743, 1.48493, 1.0888
Dipole moment mu (Debye): 3.6754
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1120.213
Zero-point vibrational energy (Hartree): 0.134149
Internal energy at 0 K (Hartree): -458.921412
Internal energy at 298.15 K (Hartree): -458.912897
Enthalpy at 298.15 K (Hartree): -458.911952
Free energy at 298.15 K (Hartree): -458.95544
Heat capacity at 298.15 K (cal/mol K): 30.31
Atomization energy at 0 K (kcal/mol): -1659.6728262311
Atomization energy at 298.15 K (kcal/mol): -1669.438748798
Atomization enthalpy at 298.15 K (kcal/mol): -1678.921037297
Atomization free energy at 298.15 K (kcal/mol): -1544.629718734