Molecule SMILES: CC(O)C(O)C(=O)C=O
Rotational constants A, B, C (GHz): 2.06371, 1.42736, 1.00682
Dipole moment mu (Debye): 0.3834
Isotropic polarizability alpha (Bohr^3): 65.91
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.1077
HOMO-LUMO gap (Hartree): 0.1535
Electronic spatial extent r2 (Bohr^2): 1202.6329
Zero-point vibrational energy (Hartree): 0.131722
Internal energy at 0 K (Hartree): -496.111508
Internal energy at 298.15 K (Hartree): -496.101414
Enthalpy at 298.15 K (Hartree): -496.10047
Free energy at 298.15 K (Hartree): -496.146915
Heat capacity at 298.15 K (cal/mol K): 35.503
Atomization energy at 0 K (kcal/mol): -1642.2839243321
Atomization energy at 298.15 K (kcal/mol): -1651.058382679
Atomization enthalpy at 298.15 K (kcal/mol): -1660.541298687
Atomization free energy at 298.15 K (kcal/mol): -1527.850128074