Molecule SMILES: CC1(CO)CC1(O)CO
Rotational constants A, B, C (GHz): 2.08466, 1.3898, 0.97994
Dipole moment mu (Debye): 0.9858
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1271.1893
Zero-point vibrational energy (Hartree): 0.179721
Internal energy at 0 K (Hartree): -461.335666
Internal energy at 298.15 K (Hartree): -461.325113
Enthalpy at 298.15 K (Hartree): -461.324169
Free energy at 298.15 K (Hartree): -461.370598
Heat capacity at 298.15 K (cal/mol K): 39.388
Atomization energy at 0 K (kcal/mol): -1918.9356996891
Atomization energy at 298.15 K (kcal/mol): -1930.9769698901
Atomization enthalpy at 298.15 K (kcal/mol): -1942.831869918
Atomization free energy at 298.15 K (kcal/mol): -1777.7179367841