Molecule SMILES: COCC12CC1CC2=O
Rotational constants A, B, C (GHz): 3.25217, 1.06261, 0.88708
Dipole moment mu (Debye): 2.6223
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1349.3927
Zero-point vibrational energy (Hartree): 0.157845
Internal energy at 0 K (Hartree): -423.005757
Internal energy at 298.15 K (Hartree): -422.996681
Enthalpy at 298.15 K (Hartree): -422.995736
Free energy at 298.15 K (Hartree): -423.040383
Heat capacity at 298.15 K (cal/mol K): 32.771
Atomization energy at 0 K (kcal/mol): -1848.9333056851
Atomization energy at 298.15 K (kcal/mol): -1860.1249287001
Atomization enthalpy at 298.15 K (kcal/mol): -1870.793209209
Atomization free energy at 298.15 K (kcal/mol): -1721.1505104701