Molecule SMILES: CC1C2OC2CC1=O
Rotational constants A, B, C (GHz): 3.01998, 2.35934, 1.54082
Dipole moment mu (Debye): 2.9017
Isotropic polarizability alpha (Bohr^3): 63.66
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 830.7946
Zero-point vibrational energy (Hartree): 0.130328
Internal energy at 0 K (Hartree): -383.757844
Internal energy at 298.15 K (Hartree): -383.750719
Enthalpy at 298.15 K (Hartree): -383.749774
Free energy at 298.15 K (Hartree): -383.789274
Heat capacity at 298.15 K (cal/mol K): 26.948
Atomization energy at 0 K (kcal/mol): -1597.55633783
Atomization energy at 298.15 K (kcal/mol): -1607.305945163
Atomization enthalpy at 298.15 K (kcal/mol): -1616.195865166
Atomization free energy at 298.15 K (kcal/mol): -1490.266104028