Molecule SMILES: CC1C(O)C1(CO)CO
Rotational constants A, B, C (GHz): 2.1633, 1.29084, 1.13213
Dipole moment mu (Debye): 3.75
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1224.5637
Zero-point vibrational energy (Hartree): 0.181125
Internal energy at 0 K (Hartree): -461.337071
Internal energy at 298.15 K (Hartree): -461.326818
Enthalpy at 298.15 K (Hartree): -461.325874
Free energy at 298.15 K (Hartree): -461.37187
Heat capacity at 298.15 K (cal/mol K): 38.061
Atomization energy at 0 K (kcal/mol): -1919.8173498341
Atomization energy at 298.15 K (kcal/mol): -1932.0468727351
Atomization enthalpy at 298.15 K (kcal/mol): -1943.9017727631
Atomization free energy at 298.15 K (kcal/mol): -1778.516128232