Molecule SMILES: CC1CCOCCCO1
Rotational constants A, B, C (GHz): 2.29045, 1.4405, 1.0214
Dipole moment mu (Debye): 1.1054
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1260.4159
Zero-point vibrational energy (Hartree): 0.20704
Internal energy at 0 K (Hartree): -425.419927
Internal energy at 298.15 K (Hartree): -425.410886
Enthalpy at 298.15 K (Hartree): -425.409942
Free energy at 298.15 K (Hartree): -425.453438
Heat capacity at 298.15 K (cal/mol K): 35.187
Atomization energy at 0 K (kcal/mol): -2108.143468387
Atomization energy at 298.15 K (kcal/mol): -2122.911265193
Atomization enthalpy at 298.15 K (kcal/mol): -2135.952157231
Atomization free energy at 298.15 K (kcal/mol): -1952.919077093