Molecule SMILES: CC1C(C)C11C2CC1O2
Rotational constants A, B, C (GHz): 2.69158, 1.43029, 1.15156
Dipole moment mu (Debye): 1.9197
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1163.7112
Zero-point vibrational energy (Hartree): 0.181122
Internal energy at 0 K (Hartree): -387.000875
Internal energy at 298.15 K (Hartree): -386.991978
Enthalpy at 298.15 K (Hartree): -386.991034
Free energy at 298.15 K (Hartree): -387.034259
Heat capacity at 298.15 K (cal/mol K): 34.064
Atomization energy at 0 K (kcal/mol): -1982.2030395961
Atomization energy at 298.15 K (kcal/mol): -1995.2847197191
Atomization enthalpy at 298.15 K (kcal/mol): -2007.139619747
Atomization free energy at 298.15 K (kcal/mol): -1840.5259401031