Molecule SMILES: CC1OC(C)(C)C11CO1
Rotational constants A, B, C (GHz): 2.00552, 1.66332, 1.26993
Dipole moment mu (Debye): 1.5669
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1139.0642
Zero-point vibrational energy (Hartree): 0.17913
Internal energy at 0 K (Hartree): -424.203723
Internal energy at 298.15 K (Hartree): -424.193932
Enthalpy at 298.15 K (Hartree): -424.192988
Free energy at 298.15 K (Hartree): -424.237945
Heat capacity at 298.15 K (cal/mol K): 36.722
Atomization energy at 0 K (kcal/mol): -1972.8161324651
Atomization energy at 298.15 K (kcal/mol): -1985.3361920331
Atomization enthalpy at 298.15 K (kcal/mol): -1997.191092061
Atomization free energy at 298.15 K (kcal/mol): -1831.4088618421