Molecule SMILES: CC1CC2(CC12)C(C)=O
Rotational constants A, B, C (GHz): 3.582, 1.09697, 0.93436
Dipole moment mu (Debye): 2.8844
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1326.0526
Zero-point vibrational energy (Hartree): 0.181178
Internal energy at 0 K (Hartree): -387.094266
Internal energy at 298.15 K (Hartree): -387.084928
Enthalpy at 298.15 K (Hartree): -387.083984
Free energy at 298.15 K (Hartree): -387.128477
Heat capacity at 298.15 K (cal/mol K): 35.176
Atomization energy at 0 K (kcal/mol): -2040.8067326151
Atomization energy at 298.15 K (kcal/mol): -2053.6116812691
Atomization enthalpy at 298.15 K (kcal/mol): -2065.466581297
Atomization free energy at 298.15 K (kcal/mol): -1899.648583065