Molecule SMILES: COC1C(O)C1C=O
Rotational constants A, B, C (GHz): 3.30484, 1.4381, 1.23259
Dipole moment mu (Debye): 3.7198
Isotropic polarizability alpha (Bohr^3): 63.17
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1018.6973
Zero-point vibrational energy (Hartree): 0.1278
Internal energy at 0 K (Hartree): -420.843974
Internal energy at 298.15 K (Hartree): -420.83528
Enthalpy at 298.15 K (Hartree): -420.834336
Free energy at 298.15 K (Hartree): -420.877499
Heat capacity at 298.15 K (cal/mol K): 30.371
Atomization energy at 0 K (kcal/mol): -1514.9278352371
Atomization energy at 298.15 K (kcal/mol): -1523.6922534401
Atomization enthalpy at 298.15 K (kcal/mol): -1532.582800952
Atomization free energy at 298.15 K (kcal/mol): -1408.696209118