Molecule SMILES: CCOC1CCCCC1
Rotational constants A, B, C (GHz): 3.83693, 0.82153, 0.71808
Dipole moment mu (Debye): 0.972
Isotropic polarizability alpha (Bohr^3): 90.19
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1692.475
Zero-point vibrational energy (Hartree): 0.230322
Internal energy at 0 K (Hartree): -389.517272
Internal energy at 298.15 K (Hartree): -389.507565
Enthalpy at 298.15 K (Hartree): -389.506621
Free energy at 298.15 K (Hartree): -389.55232
Heat capacity at 298.15 K (cal/mol K): 36.882
Atomization energy at 0 K (kcal/mol): -2305.561564841
Atomization energy at 298.15 K (kcal/mol): -2321.68917365
Atomization enthalpy at 298.15 K (kcal/mol): -2335.916057698
Atomization free energy at 298.15 K (kcal/mol): -2138.18671678