Molecule SMILES: C1CC1(C(C=O)C=O)O
Rotational constants A, B, C (GHz): 2.03143, 1.67287, 1.10399
Dipole moment mu (Debye): 1.9142
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1109.3935
Zero-point vibrational energy (Hartree): 0.132483
Internal energy at 0 K (Hartree): -458.956071
Internal energy at 298.15 K (Hartree): -458.946932
Enthalpy at 298.15 K (Hartree): -458.945988
Free energy at 298.15 K (Hartree): -458.990618
Heat capacity at 298.15 K (cal/mol K): 33.023
Atomization energy at 0 K (kcal/mol): -1681.4216606621
Atomization energy at 298.15 K (kcal/mol): -1690.7960176131
Atomization enthalpy at 298.15 K (kcal/mol): -1700.2789336211
Atomization free energy at 298.15 K (kcal/mol): -1566.704230336