Molecule SMILES: CC12CC(CC1=O)C=C2
Rotational constants A, B, C (GHz): 2.40336, 1.94535, 1.49349
Dipole moment mu (Debye): 2.708
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 966.0287
Zero-point vibrational energy (Hartree): 0.160669
Internal energy at 0 K (Hartree): -385.927054
Internal energy at 298.15 K (Hartree): -385.919505
Enthalpy at 298.15 K (Hartree): -385.918561
Free energy at 298.15 K (Hartree): -385.958628
Heat capacity at 298.15 K (cal/mol K): 30.695
Atomization energy at 0 K (kcal/mol): -1936.2223176211
Atomization energy at 298.15 K (kcal/mol): -1948.3727743881
Atomization enthalpy at 298.15 K (kcal/mol): -1959.041682406
Atomization free energy at 298.15 K (kcal/mol): -1806.78038861