Molecule SMILES: C1CC11OCC11CO1
Rotational constants A, B, C (GHz): 3.27664, 2.08579, 1.58778
Dipole moment mu (Debye): 1.595
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 840.0658
Zero-point vibrational energy (Hartree): 0.12936
Internal energy at 0 K (Hartree): -383.674422
Internal energy at 298.15 K (Hartree): -383.667316
Enthalpy at 298.15 K (Hartree): -383.666372
Free energy at 298.15 K (Hartree): -383.705755
Heat capacity at 298.15 K (cal/mol K): 27.12
Atomization energy at 0 K (kcal/mol): -1545.2082820321
Atomization energy at 298.15 K (kcal/mol): -1554.969812036
Atomization enthalpy at 298.15 K (kcal/mol): -1563.860359548
Atomization free energy at 298.15 K (kcal/mol): -1437.857179857