Molecule SMILES: COCC(=O)C(=O)CO
Rotational constants A, B, C (GHz): 4.68924, 0.72704, 0.63693
Dipole moment mu (Debye): 0.3262
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0858
HOMO-LUMO gap (Hartree): 0.1573
Electronic spatial extent r2 (Bohr^2): 1705.9258
Zero-point vibrational energy (Hartree): 0.130868
Internal energy at 0 K (Hartree): -496.093464
Internal energy at 298.15 K (Hartree): -496.082865
Enthalpy at 298.15 K (Hartree): -496.081921
Free energy at 298.15 K (Hartree): -496.13054
Heat capacity at 298.15 K (cal/mol K): 35.073
Atomization energy at 0 K (kcal/mol): -1630.9611519361
Atomization energy at 298.15 K (kcal/mol): -1639.418718238
Atomization enthalpy at 298.15 K (kcal/mol): -1648.901634246
Atomization free energy at 298.15 K (kcal/mol): -1517.574668199