Molecule SMILES: COC12COC1CC2=O
Rotational constants A, B, C (GHz): 2.28534, 1.74803, 1.2238
Dipole moment mu (Debye): 0.9267
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1046.8819
Zero-point vibrational energy (Hartree): 0.133802
Internal energy at 0 K (Hartree): -458.925038
Internal energy at 298.15 K (Hartree): -458.916483
Enthalpy at 298.15 K (Hartree): -458.915539
Free energy at 298.15 K (Hartree): -458.958601
Heat capacity at 298.15 K (cal/mol K): 30.973
Atomization energy at 0 K (kcal/mol): -1661.948173865
Atomization energy at 298.15 K (kcal/mol): -1671.688996072
Atomization enthalpy at 298.15 K (kcal/mol): -1681.17191208
Atomization free energy at 298.15 K (kcal/mol): -1546.613274683