Molecule SMILES: CC1C2(C)CC1(C)C2=O
Rotational constants A, B, C (GHz): 1.93197, 1.81565, 1.178
Dipole moment mu (Debye): 3.0449
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1160.0058
Zero-point vibrational energy (Hartree): 0.180465
Internal energy at 0 K (Hartree): -387.077752
Internal energy at 298.15 K (Hartree): -387.067997
Enthalpy at 298.15 K (Hartree): -387.067053
Free energy at 298.15 K (Hartree): -387.111745
Heat capacity at 298.15 K (cal/mol K): 36.377
Atomization energy at 0 K (kcal/mol): -2030.444048989
Atomization energy at 298.15 K (kcal/mol): -2042.9873263901
Atomization enthalpy at 298.15 K (kcal/mol): -2054.842226418
Atomization free energy at 298.15 K (kcal/mol): -1889.1491024771