Molecule SMILES: OCC1CC11CCCC1
Rotational constants A, B, C (GHz): 3.86768, 0.89931, 0.82383
Dipole moment mu (Debye): 1.4393
Isotropic polarizability alpha (Bohr^3): 86.16
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 1487.3764
Zero-point vibrational energy (Hartree): 0.206864
Internal energy at 0 K (Hartree): -388.288179
Internal energy at 298.15 K (Hartree): -388.278843
Enthalpy at 298.15 K (Hartree): -388.277899
Free energy at 298.15 K (Hartree): -388.323152
Heat capacity at 298.15 K (cal/mol K): 35.441
Atomization energy at 0 K (kcal/mol): -2162.1462654181
Atomization energy at 298.15 K (kcal/mol): -2176.7295745781
Atomization enthalpy at 298.15 K (kcal/mol): -2189.770466616
Atomization free energy at 298.15 K (kcal/mol): -2008.095315954