Molecule SMILES: O=CC12OC1C(=O)C=C2
Rotational constants A, B, C (GHz): 3.93189, 1.23196, 1.08377
Dipole moment mu (Debye): 0.6724
Isotropic polarizability alpha (Bohr^3): 65.4
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0914
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 1060.46
Zero-point vibrational energy (Hartree): 0.087951
Internal energy at 0 K (Hartree): -456.564862
Internal energy at 298.15 K (Hartree): -456.557593
Enthalpy at 298.15 K (Hartree): -456.556649
Free energy at 298.15 K (Hartree): -456.596918
Heat capacity at 298.15 K (cal/mol K): 26.758
Atomization energy at 0 K (kcal/mol): -1436.6197321091
Atomization energy at 298.15 K (kcal/mol): -1443.613319914
Atomization enthalpy at 298.15 K (kcal/mol): -1450.724251902
Atomization free energy at 298.15 K (kcal/mol): -1347.081100408