Molecule SMILES: OCCC1CCO1
Rotational constants A, B, C (GHz): 7.62133, 1.28881, 1.19164
Dipole moment mu (Debye): 0.9669
Isotropic polarizability alpha (Bohr^3): 60.68
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1001.811
Zero-point vibrational energy (Hartree): 0.148088
Internal energy at 0 K (Hartree): -346.828378
Internal energy at 298.15 K (Hartree): -346.820584
Enthalpy at 298.15 K (Hartree): -346.81964
Free energy at 298.15 K (Hartree): -346.861042
Heat capacity at 298.15 K (cal/mol K): 27.053
Atomization energy at 0 K (kcal/mol): -1545.32248867
Atomization energy at 298.15 K (kcal/mol): -1555.5402177171
Atomization enthalpy at 298.15 K (kcal/mol): -1565.024388743
Atomization free energy at 298.15 K (kcal/mol): -1434.5627576071