Molecule SMILES: OC1C2COC1C2C=O
Rotational constants A, B, C (GHz): 2.96283, 1.45124, 1.21821
Dipole moment mu (Debye): 2.9442
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1036.3591
Zero-point vibrational energy (Hartree): 0.136344
Internal energy at 0 K (Hartree): -458.938997
Internal energy at 298.15 K (Hartree): -458.931301
Enthalpy at 298.15 K (Hartree): -458.930357
Free energy at 298.15 K (Hartree): -458.972041
Heat capacity at 298.15 K (cal/mol K): 29.239
Atomization energy at 0 K (kcal/mol): -1670.707571996
Atomization energy at 298.15 K (kcal/mol): -1680.9874244341
Atomization enthalpy at 298.15 K (kcal/mol): -1690.4703404421
Atomization free energy at 298.15 K (kcal/mol): -1555.046995643