Molecule SMILES: CC(CC=O)C(O)CO
Rotational constants A, B, C (GHz): 3.97206, 0.68984, 0.6693
Dipole moment mu (Debye): 1.3105
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1708.0639
Zero-point vibrational energy (Hartree): 0.179089
Internal energy at 0 K (Hartree): -461.365231
Internal energy at 298.15 K (Hartree): -461.354298
Enthalpy at 298.15 K (Hartree): -461.353354
Free energy at 298.15 K (Hartree): -461.402509
Heat capacity at 298.15 K (cal/mol K): 38.469
Atomization energy at 0 K (kcal/mol): -1937.4880032741
Atomization energy at 298.15 K (kcal/mol): -1949.290820055
Atomization enthalpy at 298.15 K (kcal/mol): -1961.1457200831
Atomization free energy at 298.15 K (kcal/mol): -1797.742376483