Molecule SMILES: CC1C2(O)CC2C11CC1
Rotational constants A, B, C (GHz): 2.59532, 1.41678, 1.19713
Dipole moment mu (Debye): 1.1771
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1148.498
Zero-point vibrational energy (Hartree): 0.181307
Internal energy at 0 K (Hartree): -387.04519
Internal energy at 298.15 K (Hartree): -387.036252
Enthalpy at 298.15 K (Hartree): -387.035308
Free energy at 298.15 K (Hartree): -387.078142
Heat capacity at 298.15 K (cal/mol K): 35.381
Atomization energy at 0 K (kcal/mol): -2010.011100931
Atomization energy at 298.15 K (kcal/mol): -2023.067053185
Atomization enthalpy at 298.15 K (kcal/mol): -2034.921953213
Atomization free energy at 298.15 K (kcal/mol): -1868.06291755