Molecule SMILES: CC(=O)C1(O)C(O)C1O
Rotational constants A, B, C (GHz): 2.11875, 1.50528, 1.30799
Dipole moment mu (Debye): 3.3128
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1072.5964
Zero-point vibrational energy (Hartree): 0.131936
Internal energy at 0 K (Hartree): -496.091707
Internal energy at 298.15 K (Hartree): -496.082196
Enthalpy at 298.15 K (Hartree): -496.081252
Free energy at 298.15 K (Hartree): -496.125589
Heat capacity at 298.15 K (cal/mol K): 35.515
Atomization energy at 0 K (kcal/mol): -1629.8586186231
Atomization energy at 298.15 K (kcal/mol): -1638.998914717
Atomization enthalpy at 298.15 K (kcal/mol): -1648.4818307251
Atomization free energy at 298.15 K (kcal/mol): -1514.46787114