Molecule SMILES: CC1OC(C)(C)C11CC1
Rotational constants A, B, C (GHz): 1.97873, 1.64111, 1.26483
Dipole moment mu (Debye): 1.5042
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1176.5237
Zero-point vibrational energy (Hartree): 0.203078
Internal energy at 0 K (Hartree): -388.278699
Internal energy at 298.15 K (Hartree): -388.26874
Enthalpy at 298.15 K (Hartree): -388.267796
Free energy at 298.15 K (Hartree): -388.312882
Heat capacity at 298.15 K (cal/mol K): 38.351
Atomization energy at 0 K (kcal/mol): -2156.1974800981
Atomization energy at 298.15 K (kcal/mol): -2170.389851151
Atomization enthalpy at 298.15 K (kcal/mol): -2183.430743189
Atomization free energy at 298.15 K (kcal/mol): -2001.650798524