Molecule SMILES: c1cocc(c1=O)C=O
Rotational constants A, B, C (GHz): 3.12796, 1.47449, 1.00211
Dipole moment mu (Debye): 6.1247
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.069
HOMO-LUMO gap (Hartree): 0.1689
Electronic spatial extent r2 (Bohr^2): 1072.3459
Zero-point vibrational energy (Hartree): 0.089653
Internal energy at 0 K (Hartree): -456.609846
Internal energy at 298.15 K (Hartree): -456.602595
Enthalpy at 298.15 K (Hartree): -456.60165
Free energy at 298.15 K (Hartree): -456.642112
Heat capacity at 298.15 K (cal/mol K): 26.321
Atomization energy at 0 K (kcal/mol): -1464.8475969651
Atomization energy at 298.15 K (kcal/mol): -1471.8524799321
Atomization enthalpy at 298.15 K (kcal/mol): -1478.9627844111
Atomization free energy at 298.15 K (kcal/mol): -1375.440742154