Molecule SMILES: OCC1CC11CCO1
Rotational constants A, B, C (GHz): 3.37393, 1.57683, 1.29677
Dipole moment mu (Debye): 0.4763
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 993.4651
Zero-point vibrational energy (Hartree): 0.153143
Internal energy at 0 K (Hartree): -384.895847
Internal energy at 298.15 K (Hartree): -384.887648
Enthalpy at 298.15 K (Hartree): -384.886704
Free energy at 298.15 K (Hartree): -384.928834
Heat capacity at 298.15 K (cal/mol K): 30.009
Atomization energy at 0 K (kcal/mol): -1683.8118424431
Atomization energy at 298.15 K (kcal/mol): -1694.664610598
Atomization enthalpy at 298.15 K (kcal/mol): -1704.74115012
Atomization free energy at 298.15 K (kcal/mol): -1564.127678382