Molecule SMILES: CC1(C)C=CC2(O)CC12
Rotational constants A, B, C (GHz): 2.86037, 1.33169, 1.26566
Dipole moment mu (Debye): 1.2259
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1135.2044
Zero-point vibrational energy (Hartree): 0.181294
Internal energy at 0 K (Hartree): -387.088893
Internal energy at 298.15 K (Hartree): -387.079894
Enthalpy at 298.15 K (Hartree): -387.07895
Free energy at 298.15 K (Hartree): -387.121582
Heat capacity at 298.15 K (cal/mol K): 36.079
Atomization energy at 0 K (kcal/mol): -2037.435126758
Atomization energy at 298.15 K (kcal/mol): -2050.4528009631
Atomization enthalpy at 298.15 K (kcal/mol): -2062.307700991
Atomization free energy at 298.15 K (kcal/mol): -1895.3219085101