Molecule SMILES: OC1CC11OCC11CO1
Rotational constants A, B, C (GHz): 3.0418, 1.32183, 1.14379
Dipole moment mu (Debye): 2.2278
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1101.2609
Zero-point vibrational energy (Hartree): 0.133819
Internal energy at 0 K (Hartree): -458.88668
Internal energy at 298.15 K (Hartree): -458.878419
Enthalpy at 298.15 K (Hartree): -458.877474
Free energy at 298.15 K (Hartree): -458.919629
Heat capacity at 298.15 K (cal/mol K): 31.266
Atomization energy at 0 K (kcal/mol): -1637.8781836431
Atomization energy at 298.15 K (kcal/mol): -1647.803493496
Atomization enthalpy at 298.15 K (kcal/mol): -1657.285781995
Atomization free energy at 298.15 K (kcal/mol): -1522.157993935