Molecule SMILES: CC1(O)CC11CC=CC1
Rotational constants A, B, C (GHz): 3.00735, 1.29285, 1.10171
Dipole moment mu (Debye): 1.3157
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1190.0288
Zero-point vibrational energy (Hartree): 0.181695
Internal energy at 0 K (Hartree): -387.090731
Internal energy at 298.15 K (Hartree): -387.081743
Enthalpy at 298.15 K (Hartree): -387.080799
Free energy at 298.15 K (Hartree): -387.124395
Heat capacity at 298.15 K (cal/mol K): 35.112
Atomization energy at 0 K (kcal/mol): -2038.5884883001
Atomization energy at 298.15 K (kcal/mol): -2051.613065104
Atomization enthalpy at 298.15 K (kcal/mol): -2063.467965132
Atomization free energy at 298.15 K (kcal/mol): -1897.087091327