Molecule SMILES: COCC(=O)C(=O)OC
Rotational constants A, B, C (GHz): 4.71252, 0.76472, 0.6662
Dipole moment mu (Debye): 2.1123
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0719
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1663.4997
Zero-point vibrational energy (Hartree): 0.131771
Internal energy at 0 K (Hartree): -496.118029
Internal energy at 298.15 K (Hartree): -496.107592
Enthalpy at 298.15 K (Hartree): -496.106648
Free energy at 298.15 K (Hartree): -496.155069
Heat capacity at 298.15 K (cal/mol K): 34.167
Atomization energy at 0 K (kcal/mol): -1646.3759105211
Atomization energy at 298.15 K (kcal/mol): -1654.935133281
Atomization enthalpy at 298.15 K (kcal/mol): -1664.418049289
Atomization free energy at 298.15 K (kcal/mol): -1532.9668364601