Molecule SMILES: CC12CC1C(=O)C=C2
Rotational constants A, B, C (GHz): 4.1647, 1.78061, 1.51197
Dipole moment mu (Debye): 3.758
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 867.1448
Zero-point vibrational energy (Hartree): 0.131173
Internal energy at 0 K (Hartree): -346.629018
Internal energy at 298.15 K (Hartree): -346.622089
Enthalpy at 298.15 K (Hartree): -346.621145
Free energy at 298.15 K (Hartree): -346.659801
Heat capacity at 298.15 K (cal/mol K): 27.076
Atomization energy at 0 K (kcal/mol): -1653.392716159
Atomization energy at 298.15 K (kcal/mol): -1663.2659427651
Atomization enthalpy at 298.15 K (kcal/mol): -1672.156490277
Atomization free energy at 298.15 K (kcal/mol): -1545.9525077061