Molecule SMILES: CC12CC1C(CC2)C=O
Rotational constants A, B, C (GHz): 2.94243, 1.12471, 1.07029
Dipole moment mu (Debye): 3.0115
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1251.9501
Zero-point vibrational energy (Hartree): 0.182643
Internal energy at 0 K (Hartree): -387.109623
Internal energy at 298.15 K (Hartree): -387.100809
Enthalpy at 298.15 K (Hartree): -387.099865
Free energy at 298.15 K (Hartree): -387.1434
Heat capacity at 298.15 K (cal/mol K): 33.645
Atomization energy at 0 K (kcal/mol): -2050.4433883281
Atomization energy at 298.15 K (kcal/mol): -2063.5771516981
Atomization enthalpy at 298.15 K (kcal/mol): -2075.432051726
Atomization free energy at 298.15 K (kcal/mol): -1909.0128998721