Molecule SMILES: COC=O
Rotational constants A, B, C (GHz): 48.62351, 4.67298, 4.38187
Dipole moment mu (Debye): 3.92
Isotropic polarizability alpha (Bohr^3): 29.47
HOMO energy (Hartree): -0.2814
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 293.917
Zero-point vibrational energy (Hartree): 0.061327
Internal energy at 0 K (Hartree): -229.013797
Internal energy at 298.15 K (Hartree): -229.009003
Enthalpy at 298.15 K (Hartree): -229.008059
Free energy at 298.15 K (Hartree): -229.041086
Heat capacity at 298.15 K (cal/mol K): 13.885
Atomization energy at 0 K (kcal/mol): -746.737592527
Atomization energy at 298.15 K (kcal/mol): -750.838991351
Atomization enthalpy at 298.15 K (kcal/mol): -754.988080859
Atomization free energy at 298.15 K (kcal/mol): -700.09924112