Molecule SMILES: C1CC1C12CC1CCO2
Rotational constants A, B, C (GHz): 3.27844, 1.29518, 1.16184
Dipole moment mu (Debye): 1.2989
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1164.3873
Zero-point vibrational energy (Hartree): 0.184067
Internal energy at 0 K (Hartree): -387.06811
Internal energy at 298.15 K (Hartree): -387.060089
Enthalpy at 298.15 K (Hartree): -387.059145
Free energy at 298.15 K (Hartree): -387.100726
Heat capacity at 298.15 K (cal/mol K): 31.994
Atomization energy at 0 K (kcal/mol): -2024.3936072111
Atomization energy at 298.15 K (kcal/mol): -2038.0249852181
Atomization enthalpy at 298.15 K (kcal/mol): -2049.879885246
Atomization free energy at 298.15 K (kcal/mol): -1882.2345808061