Molecule SMILES: OCC(C=O)C(=O)CO
Rotational constants A, B, C (GHz): 2.48953, 1.04231, 0.80955
Dipole moment mu (Debye): 3.8485
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1391.2587
Zero-point vibrational energy (Hartree): 0.131644
Internal energy at 0 K (Hartree): -496.10883
Internal energy at 298.15 K (Hartree): -496.098507
Enthalpy at 298.15 K (Hartree): -496.097563
Free energy at 298.15 K (Hartree): -496.145416
Heat capacity at 298.15 K (cal/mol K): 34.983
Atomization energy at 0 K (kcal/mol): -1640.6034552301
Atomization energy at 298.15 K (kcal/mol): -1649.234214016
Atomization enthalpy at 298.15 K (kcal/mol): -1658.717130024
Atomization free energy at 298.15 K (kcal/mol): -1526.909492083