Molecule SMILES: OCCC1CCOC1
Rotational constants A, B, C (GHz): 5.68656, 0.94945, 0.85403
Dipole moment mu (Debye): 1.3584
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1341.6045
Zero-point vibrational energy (Hartree): 0.177566
Internal energy at 0 K (Hartree): -386.139147
Internal energy at 298.15 K (Hartree): -386.130259
Enthalpy at 298.15 K (Hartree): -386.129315
Free energy at 298.15 K (Hartree): -386.174101
Heat capacity at 298.15 K (cal/mol K): 31.15
Atomization energy at 0 K (kcal/mol): -1836.142162229
Atomization energy at 298.15 K (kcal/mol): -1848.339682171
Atomization enthalpy at 298.15 K (kcal/mol): -1859.602213703
Atomization free energy at 298.15 K (kcal/mol): -1704.321346599