Molecule SMILES: CC(O)C(=O)C(=O)CO
Rotational constants A, B, C (GHz): 3.33848, 0.9458, 0.79509
Dipole moment mu (Debye): 0.624
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.1098
HOMO-LUMO gap (Hartree): 0.1616
Electronic spatial extent r2 (Bohr^2): 1415.8019
Zero-point vibrational energy (Hartree): 0.131616
Internal energy at 0 K (Hartree): -496.119796
Internal energy at 298.15 K (Hartree): -496.109566
Enthalpy at 298.15 K (Hartree): -496.108622
Free energy at 298.15 K (Hartree): -496.155951
Heat capacity at 298.15 K (cal/mol K): 35.501
Atomization energy at 0 K (kcal/mol): -1647.4847189241
Atomization energy at 298.15 K (kcal/mol): -1656.173836047
Atomization enthalpy at 298.15 K (kcal/mol): -1665.6567520551
Atomization free energy at 298.15 K (kcal/mol): -1533.520299398