Molecule SMILES: CC1(CO)C2CC1C2
Rotational constants A, B, C (GHz): 3.47218, 1.77724, 1.4716
Dipole moment mu (Debye): 1.4535
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 935.3847
Zero-point vibrational energy (Hartree): 0.177886
Internal energy at 0 K (Hartree): -348.940845
Internal energy at 298.15 K (Hartree): -348.932992
Enthalpy at 298.15 K (Hartree): -348.932048
Free energy at 298.15 K (Hartree): -348.972738
Heat capacity at 298.15 K (cal/mol K): 30.938
Atomization energy at 0 K (kcal/mol): -1848.3817252741
Atomization energy at 298.15 K (kcal/mol): -1861.2293445401
Atomization enthalpy at 298.15 K (kcal/mol): -1872.491876072
Atomization free energy at 298.15 K (kcal/mol): -1714.896128267