Molecule SMILES: CC(=O)C1(O)C2CC1O2
Rotational constants A, B, C (GHz): 2.9748, 1.51952, 1.18719
Dipole moment mu (Debye): 1.2747
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1050.3795
Zero-point vibrational energy (Hartree): 0.133581
Internal energy at 0 K (Hartree): -458.904806
Internal energy at 298.15 K (Hartree): -458.896561
Enthalpy at 298.15 K (Hartree): -458.895617
Free energy at 298.15 K (Hartree): -458.938019
Heat capacity at 298.15 K (cal/mol K): 31.492
Atomization energy at 0 K (kcal/mol): -1649.2524117771
Atomization energy at 298.15 K (kcal/mol): -1659.187761774
Atomization enthalpy at 298.15 K (kcal/mol): -1668.670677782
Atomization free energy at 298.15 K (kcal/mol): -1533.697884445