Molecule SMILES: CC12CC3CC(O)C1C23
Rotational constants A, B, C (GHz): 2.62567, 1.65142, 1.37959
Dipole moment mu (Debye): 1.222
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1047.0922
Zero-point vibrational energy (Hartree): 0.18408
Internal energy at 0 K (Hartree): -387.076263
Internal energy at 298.15 K (Hartree): -387.068288
Enthalpy at 298.15 K (Hartree): -387.067344
Free energy at 298.15 K (Hartree): -387.108163
Heat capacity at 298.15 K (cal/mol K): 32.592
Atomization energy at 0 K (kcal/mol): -2029.509688088
Atomization energy at 298.15 K (kcal/mol): -2043.1699315091
Atomization enthalpy at 298.15 K (kcal/mol): -2055.024831537
Atomization free energy at 298.15 K (kcal/mol): -1886.9013652391