Molecule SMILES: CC1C2CC3OC2(C)C13
Rotational constants A, B, C (GHz): 2.804, 1.66204, 1.35931
Dipole moment mu (Debye): 1.6208
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1047.6312
Zero-point vibrational energy (Hartree): 0.183576
Internal energy at 0 K (Hartree): -387.062022
Internal energy at 298.15 K (Hartree): -387.054196
Enthalpy at 298.15 K (Hartree): -387.053252
Free energy at 298.15 K (Hartree): -387.093776
Heat capacity at 298.15 K (cal/mol K): 32.055
Atomization energy at 0 K (kcal/mol): -2020.5733324191
Atomization energy at 298.15 K (kcal/mol): -2034.3270746811
Atomization enthalpy at 298.15 K (kcal/mol): -2046.181974709
Atomization free energy at 298.15 K (kcal/mol): -1877.8733932561