Molecule SMILES: CC12CC3CC(OC1)C23
Rotational constants A, B, C (GHz): 2.69681, 1.87444, 1.42414
Dipole moment mu (Debye): 1.613
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 997.2724
Zero-point vibrational energy (Hartree): 0.184531
Internal energy at 0 K (Hartree): -387.076848
Internal energy at 298.15 K (Hartree): -387.069342
Enthalpy at 298.15 K (Hartree): -387.068398
Free energy at 298.15 K (Hartree): -387.10842
Heat capacity at 298.15 K (cal/mol K): 30.835
Atomization energy at 0 K (kcal/mol): -2029.876780853
Atomization energy at 298.15 K (kcal/mol): -2043.8313259951
Atomization enthalpy at 298.15 K (kcal/mol): -2055.686226023
Atomization free energy at 298.15 K (kcal/mol): -1887.0626350521