Molecule SMILES: CC1OC2(C)CC12
Rotational constants A, B, C (GHz): 5.64156, 2.16526, 1.87881
Dipole moment mu (Debye): 1.5149
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 748.243
Zero-point vibrational energy (Hartree): 0.147393
Internal energy at 0 K (Hartree): -309.688569
Internal energy at 298.15 K (Hartree): -309.681458
Enthalpy at 298.15 K (Hartree): -309.680514
Free energy at 298.15 K (Hartree): -309.719077
Heat capacity at 298.15 K (cal/mol K): 27.168
Atomization energy at 0 K (kcal/mol): -1594.266935652
Atomization energy at 298.15 K (kcal/mol): -1604.913880855
Atomization enthalpy at 298.15 K (kcal/mol): -1614.398051881
Atomization free energy at 298.15 K (kcal/mol): -1482.410318857