Molecule SMILES: CC1CC2(O)C1CC2=O
Rotational constants A, B, C (GHz): 2.62067, 1.42221, 1.14637
Dipole moment mu (Debye): 4.1311
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1133.6634
Zero-point vibrational energy (Hartree): 0.157407
Internal energy at 0 K (Hartree): -423.017766
Internal energy at 298.15 K (Hartree): -423.008895
Enthalpy at 298.15 K (Hartree): -423.007951
Free energy at 298.15 K (Hartree): -423.051424
Heat capacity at 298.15 K (cal/mol K): 33.754
Atomization energy at 0 K (kcal/mol): -1856.4690612661
Atomization energy at 298.15 K (kcal/mol): -1867.789323626
Atomization enthalpy at 298.15 K (kcal/mol): -1878.458231644
Atomization free energy at 298.15 K (kcal/mol): -1728.078837339