Molecule SMILES: CC1C2CC1C1(CO1)C2
Rotational constants A, B, C (GHz): 3.27626, 1.32829, 1.22703
Dipole moment mu (Debye): 1.7732
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3424
Electronic spatial extent r2 (Bohr^2): 1127.7664
Zero-point vibrational energy (Hartree): 0.183995
Internal energy at 0 K (Hartree): -387.062006
Internal energy at 298.15 K (Hartree): -387.05424
Enthalpy at 298.15 K (Hartree): -387.053296
Free energy at 298.15 K (Hartree): -387.093868
Heat capacity at 298.15 K (cal/mol K): 31.764
Atomization energy at 0 K (kcal/mol): -2020.5632922751
Atomization energy at 298.15 K (kcal/mol): -2034.3546850771
Atomization enthalpy at 298.15 K (kcal/mol): -2046.209585105
Atomization free energy at 298.15 K (kcal/mol): -1877.9311240841