Molecule SMILES: CC1C2CC3(O)C2CC13
Rotational constants A, B, C (GHz): 2.63028, 1.65335, 1.49499
Dipole moment mu (Debye): 1.2641
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1016.0413
Zero-point vibrational energy (Hartree): 0.184372
Internal energy at 0 K (Hartree): -387.06021
Internal energy at 298.15 K (Hartree): -387.052587
Enthalpy at 298.15 K (Hartree): -387.051643
Free energy at 298.15 K (Hartree): -387.091627
Heat capacity at 298.15 K (cal/mol K): 32.061
Atomization energy at 0 K (kcal/mol): -2019.436286111
Atomization energy at 298.15 K (kcal/mol): -2033.3174127001
Atomization enthalpy at 298.15 K (kcal/mol): -2045.172312728
Atomization free energy at 298.15 K (kcal/mol): -1876.5248764151