Molecule SMILES: CC1COC2CC1C2=O
Rotational constants A, B, C (GHz): 2.25832, 1.71172, 1.42329
Dipole moment mu (Debye): 2.6686
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1023.7229
Zero-point vibrational energy (Hartree): 0.160239
Internal energy at 0 K (Hartree): -423.027567
Internal energy at 298.15 K (Hartree): -423.019724
Enthalpy at 298.15 K (Hartree): -423.01878
Free energy at 298.15 K (Hartree): -423.059682
Heat capacity at 298.15 K (cal/mol K): 30.844
Atomization energy at 0 K (kcal/mol): -1862.619276975
Atomization energy at 298.15 K (kcal/mol): -1874.584618587
Atomization enthalpy at 298.15 K (kcal/mol): -1885.253526605
Atomization free energy at 298.15 K (kcal/mol): -1733.260806661