Molecule SMILES: OC1C2COCC1C2=O
Rotational constants A, B, C (GHz): 2.37654, 1.74877, 1.51322
Dipole moment mu (Debye): 3.4728
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 946.6825
Zero-point vibrational energy (Hartree): 0.137123
Internal energy at 0 K (Hartree): -458.954782
Internal energy at 298.15 K (Hartree): -458.947259
Enthalpy at 298.15 K (Hartree): -458.946315
Free energy at 298.15 K (Hartree): -458.986529
Heat capacity at 298.15 K (cal/mol K): 29.35
Atomization energy at 0 K (kcal/mol): -1680.6128015611
Atomization energy at 298.15 K (kcal/mol): -1691.001213056
Atomization enthalpy at 298.15 K (kcal/mol): -1700.484129064
Atomization free energy at 298.15 K (kcal/mol): -1564.1383460351