Molecule SMILES: CC(=O)C(=O)C(O)CO
Rotational constants A, B, C (GHz): 2.14435, 1.37848, 1.01515
Dipole moment mu (Debye): 1.364
Isotropic polarizability alpha (Bohr^3): 65.49
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.097
HOMO-LUMO gap (Hartree): 0.159
Electronic spatial extent r2 (Bohr^2): 1209.4007
Zero-point vibrational energy (Hartree): 0.131843
Internal energy at 0 K (Hartree): -496.120338
Internal energy at 298.15 K (Hartree): -496.110026
Enthalpy at 298.15 K (Hartree): -496.109082
Free energy at 298.15 K (Hartree): -496.156898
Heat capacity at 298.15 K (cal/mol K): 35.59
Atomization energy at 0 K (kcal/mol): -1647.8248288021
Atomization energy at 298.15 K (kcal/mol): -1656.462490187
Atomization enthalpy at 298.15 K (kcal/mol): -1665.9454061951
Atomization free energy at 298.15 K (kcal/mol): -1534.114550421