Molecule SMILES: CC(=O)C(O)C(=O)CO
Rotational constants A, B, C (GHz): 2.62959, 1.07276, 0.9056
Dipole moment mu (Debye): 3.2775
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1311.0518
Zero-point vibrational energy (Hartree): 0.131229
Internal energy at 0 K (Hartree): -496.122874
Internal energy at 298.15 K (Hartree): -496.112633
Enthalpy at 298.15 K (Hartree): -496.111689
Free energy at 298.15 K (Hartree): -496.159625
Heat capacity at 298.15 K (cal/mol K): 35.272
Atomization energy at 0 K (kcal/mol): -1649.4161916261
Atomization energy at 298.15 K (kcal/mol): -1658.0984061501
Atomization enthalpy at 298.15 K (kcal/mol): -1667.5813221581
Atomization free energy at 298.15 K (kcal/mol): -1535.825767464