Molecule SMILES: CC1(C)C2CC1C(=O)C2
Rotational constants A, B, C (GHz): 2.66891, 1.53597, 1.35014
Dipole moment mu (Debye): 3.1181
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1068.0999
Zero-point vibrational energy (Hartree): 0.183054
Internal energy at 0 K (Hartree): -387.104669
Internal energy at 298.15 K (Hartree): -387.096364
Enthalpy at 298.15 K (Hartree): -387.09542
Free energy at 298.15 K (Hartree): -387.136934
Heat capacity at 298.15 K (cal/mol K): 33.549
Atomization energy at 0 K (kcal/mol): -2047.3347087421
Atomization energy at 298.15 K (kcal/mol): -2060.7878741931
Atomization enthalpy at 298.15 K (kcal/mol): -2072.642774221
Atomization free energy at 298.15 K (kcal/mol): -1904.9554266781