Molecule SMILES: CC12CC1C(=O)C=CC2
Rotational constants A, B, C (GHz): 2.65894, 1.54336, 1.15805
Dipole moment mu (Debye): 3.9466
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1107.2135
Zero-point vibrational energy (Hartree): 0.16022
Internal energy at 0 K (Hartree): -385.924989
Internal energy at 298.15 K (Hartree): -385.916996
Enthalpy at 298.15 K (Hartree): -385.916052
Free energy at 298.15 K (Hartree): -385.95718
Heat capacity at 298.15 K (cal/mol K): 31.611
Atomization energy at 0 K (kcal/mol): -1934.926511536
Atomization energy at 298.15 K (kcal/mol): -1946.7983543071
Atomization enthalpy at 298.15 K (kcal/mol): -1957.467262325
Atomization free energy at 298.15 K (kcal/mol): -1805.8717555781