Molecule SMILES: CC1C2C(O)C2C1C=O
Rotational constants A, B, C (GHz): 2.06747, 1.73684, 1.47756
Dipole moment mu (Debye): 3.3189
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1019.9334
Zero-point vibrational energy (Hartree): 0.158606
Internal energy at 0 K (Hartree): -423.002983
Internal energy at 298.15 K (Hartree): -422.994465
Enthalpy at 298.15 K (Hartree): -422.993521
Free energy at 298.15 K (Hartree): -423.035889
Heat capacity at 298.15 K (cal/mol K): 32.646
Atomization energy at 0 K (kcal/mol): -1847.192595719
Atomization energy at 298.15 K (kcal/mol): -1858.734368756
Atomization enthalpy at 298.15 K (kcal/mol): -1869.403276774
Atomization free energy at 298.15 K (kcal/mol): -1718.330485024