Molecule SMILES: C1CC2(C1)CC1CC2O1
Rotational constants A, B, C (GHz): 3.48658, 1.37102, 1.33067
Dipole moment mu (Debye): 1.6371
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1070.1683
Zero-point vibrational energy (Hartree): 0.184888
Internal energy at 0 K (Hartree): -387.05954
Internal energy at 298.15 K (Hartree): -387.052209
Enthalpy at 298.15 K (Hartree): -387.051264
Free energy at 298.15 K (Hartree): -387.091194
Heat capacity at 298.15 K (cal/mol K): 30.279
Atomization energy at 0 K (kcal/mol): -2019.0158550811
Atomization energy at 298.15 K (kcal/mol): -2033.0802142981
Atomization enthalpy at 298.15 K (kcal/mol): -2044.934486817
Atomization free energy at 298.15 K (kcal/mol): -1876.253165018