Molecule SMILES: CC1C2CC(O2)C11CC1
Rotational constants A, B, C (GHz): 2.36394, 1.81364, 1.36551
Dipole moment mu (Debye): 1.6541
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1043.0899
Zero-point vibrational energy (Hartree): 0.183794
Internal energy at 0 K (Hartree): -387.055972
Internal energy at 298.15 K (Hartree): -387.048153
Enthalpy at 298.15 K (Hartree): -387.047209
Free energy at 298.15 K (Hartree): -387.087827
Heat capacity at 298.15 K (cal/mol K): 32.006
Atomization energy at 0 K (kcal/mol): -2016.776902969
Atomization energy at 298.15 K (kcal/mol): -2030.5350377941
Atomization enthalpy at 298.15 K (kcal/mol): -2042.389937822
Atomization free energy at 298.15 K (kcal/mol): -1874.1403422151