Molecule SMILES: CC1CCC23CC(O2)C13
Rotational constants A, B, C (GHz): 2.75551, 1.76251, 1.36582
Dipole moment mu (Debye): 1.715
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1027.5756
Zero-point vibrational energy (Hartree): 0.184096
Internal energy at 0 K (Hartree): -387.024214
Internal energy at 298.15 K (Hartree): -387.016656
Enthalpy at 298.15 K (Hartree): -387.015712
Free energy at 298.15 K (Hartree): -387.055782
Heat capacity at 298.15 K (cal/mol K): 31.363
Atomization energy at 0 K (kcal/mol): -1996.848472147
Atomization energy at 298.15 K (kcal/mol): -2010.7703868211
Atomization enthalpy at 298.15 K (kcal/mol): -2022.625286849
Atomization free energy at 298.15 K (kcal/mol): -1854.0318163101