Molecule SMILES: CC12CC(C=CC1)C2=O
Rotational constants A, B, C (GHz): 2.33486, 1.8411, 1.47531
Dipole moment mu (Debye): 2.753
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 992.1298
Zero-point vibrational energy (Hartree): 0.160108
Internal energy at 0 K (Hartree): -385.912289
Internal energy at 298.15 K (Hartree): -385.904449
Enthalpy at 298.15 K (Hartree): -385.903505
Free energy at 298.15 K (Hartree): -385.944143
Heat capacity at 298.15 K (cal/mol K): 31.239
Atomization energy at 0 K (kcal/mol): -1926.9571472361
Atomization energy at 298.15 K (kcal/mol): -1938.9249988841
Atomization enthalpy at 298.15 K (kcal/mol): -1949.593906902
Atomization free energy at 298.15 K (kcal/mol): -1797.6909207451