Molecule SMILES: CC1C2CC3C2C3C1=O
Rotational constants A, B, C (GHz): 2.62084, 1.84438, 1.35564
Dipole moment mu (Debye): 3.257
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 994.9574
Zero-point vibrational energy (Hartree): 0.160911
Internal energy at 0 K (Hartree): -385.897538
Internal energy at 298.15 K (Hartree): -385.890147
Enthalpy at 298.15 K (Hartree): -385.889203
Free energy at 298.15 K (Hartree): -385.929141
Heat capacity at 298.15 K (cal/mol K): 29.833
Atomization energy at 0 K (kcal/mol): -1917.7007619771
Atomization energy at 298.15 K (kcal/mol): -1929.9503651661
Atomization enthalpy at 298.15 K (kcal/mol): -1940.619273184
Atomization free energy at 298.15 K (kcal/mol): -1788.2770307271