Molecule SMILES: c1cocc1C(=O)C=O
Rotational constants A, B, C (GHz): 3.2492, 1.31335, 0.9353
Dipole moment mu (Debye): 1.6865
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0988
HOMO-LUMO gap (Hartree): 0.1538
Electronic spatial extent r2 (Bohr^2): 1136.6693
Zero-point vibrational energy (Hartree): 0.089
Internal energy at 0 K (Hartree): -456.608265
Internal energy at 298.15 K (Hartree): -456.600785
Enthalpy at 298.15 K (Hartree): -456.599841
Free energy at 298.15 K (Hartree): -456.640999
Heat capacity at 298.15 K (cal/mol K): 26.596
Atomization energy at 0 K (kcal/mol): -1463.8555052361
Atomization energy at 298.15 K (kcal/mol): -1470.716688642
Atomization enthalpy at 298.15 K (kcal/mol): -1477.8276206301
Atomization free energy at 298.15 K (kcal/mol): -1374.742324637