Molecule SMILES: CC1(O)CC2CC=CC12
Rotational constants A, B, C (GHz): 3.05219, 1.39777, 1.20971
Dipole moment mu (Debye): 1.2871
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1118.5188
Zero-point vibrational energy (Hartree): 0.182791
Internal energy at 0 K (Hartree): -387.09725
Internal energy at 298.15 K (Hartree): -387.088839
Enthalpy at 298.15 K (Hartree): -387.087895
Free energy at 298.15 K (Hartree): -387.129856
Heat capacity at 298.15 K (cal/mol K): 33.799
Atomization energy at 0 K (kcal/mol): -2042.679219471
Atomization energy at 298.15 K (kcal/mol): -2056.065868968
Atomization enthalpy at 298.15 K (kcal/mol): -2067.920768996
Atomization free energy at 298.15 K (kcal/mol): -1900.513917976