Molecule SMILES: CC1(CC1)OC(C)(C)C
Rotational constants A, B, C (GHz): 2.52106, 1.17157, 1.06171
Dipole moment mu (Debye): 1.0252
Isotropic polarizability alpha (Bohr^3): 89.23
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1344.0302
Zero-point vibrational energy (Hartree): 0.224967
Internal energy at 0 K (Hartree): -389.481042
Internal energy at 298.15 K (Hartree): -389.470096
Enthalpy at 298.15 K (Hartree): -389.469152
Free energy at 298.15 K (Hartree): -389.516738
Heat capacity at 298.15 K (cal/mol K): 42.298
Atomization energy at 0 K (kcal/mol): -2282.8269137711
Atomization energy at 298.15 K (kcal/mol): -2298.1770389291
Atomization enthalpy at 298.15 K (kcal/mol): -2312.403922977
Atomization free energy at 298.15 K (kcal/mol): -2115.858691542