Molecule SMILES: O=CC1(CC2CO2)CO1
Rotational constants A, B, C (GHz): 2.68585, 1.21073, 0.94168
Dipole moment mu (Debye): 2.6352
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1237.1065
Zero-point vibrational energy (Hartree): 0.133326
Internal energy at 0 K (Hartree): -458.921486
Internal energy at 298.15 K (Hartree): -458.912709
Enthalpy at 298.15 K (Hartree): -458.911765
Free energy at 298.15 K (Hartree): -458.955852
Heat capacity at 298.15 K (cal/mol K): 31.332
Atomization energy at 0 K (kcal/mol): -1659.7192618971
Atomization energy at 298.15 K (kcal/mol): -1669.3207771061
Atomization enthalpy at 298.15 K (kcal/mol): -1678.8036931141
Atomization free energy at 298.15 K (kcal/mol): -1544.888252442