Molecule SMILES: COC1CC1(C=O)C=O
Rotational constants A, B, C (GHz): 1.9661, 1.40223, 1.05
Dipole moment mu (Debye): 2.9176
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1201.1713
Zero-point vibrational energy (Hartree): 0.132352
Internal energy at 0 K (Hartree): -458.958202
Internal energy at 298.15 K (Hartree): -458.948681
Enthalpy at 298.15 K (Hartree): -458.947737
Free energy at 298.15 K (Hartree): -458.992976
Heat capacity at 298.15 K (cal/mol K): 33.174
Atomization energy at 0 K (kcal/mol): -1682.7588823411
Atomization energy at 298.15 K (kcal/mol): -1691.8935308541
Atomization enthalpy at 298.15 K (kcal/mol): -1701.376446862
Atomization free energy at 298.15 K (kcal/mol): -1568.1838965581