Molecule SMILES: OC1C2CC(O2)C1O
Rotational constants A, B, C (GHz): 3.29553, 2.32316, 1.82418
Dipole moment mu (Debye): 2.3545
Isotropic polarizability alpha (Bohr^3): 59.05
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 759.9651
Zero-point vibrational energy (Hartree): 0.132371
Internal energy at 0 K (Hartree): -420.846051
Internal energy at 298.15 K (Hartree): -420.839625
Enthalpy at 298.15 K (Hartree): -420.838681
Free energy at 298.15 K (Hartree): -420.876335
Heat capacity at 298.15 K (cal/mol K): 26.035
Atomization energy at 0 K (kcal/mol): -1516.2311714301
Atomization energy at 298.15 K (kcal/mol): -1526.4187800451
Atomization enthalpy at 298.15 K (kcal/mol): -1535.309327557
Atomization free energy at 298.15 K (kcal/mol): -1407.965788642