Molecule SMILES: CC1CC11OC2C(C)C12
Rotational constants A, B, C (GHz): 2.76781, 1.41951, 1.18873
Dipole moment mu (Debye): 1.4223
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1152.7872
Zero-point vibrational energy (Hartree): 0.181145
Internal energy at 0 K (Hartree): -387.035803
Internal energy at 298.15 K (Hartree): -387.026909
Enthalpy at 298.15 K (Hartree): -387.025965
Free energy at 298.15 K (Hartree): -387.069021
Heat capacity at 298.15 K (cal/mol K): 34.491
Atomization energy at 0 K (kcal/mol): -2004.120673948
Atomization energy at 298.15 K (kcal/mol): -2017.204236598
Atomization enthalpy at 298.15 K (kcal/mol): -2029.059136626
Atomization free energy at 298.15 K (kcal/mol): -1862.3394079611