Molecule SMILES: CC1OCCC1O
Rotational constants A, B, C (GHz): 3.60229, 2.86094, 1.9743
Dipole moment mu (Debye): 2.6327
Isotropic polarizability alpha (Bohr^3): 60.09
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 710.8438
Zero-point vibrational energy (Hartree): 0.148667
Internal energy at 0 K (Hartree): -346.86045
Internal energy at 298.15 K (Hartree): -346.853109
Enthalpy at 298.15 K (Hartree): -346.852165
Free energy at 298.15 K (Hartree): -346.891775
Heat capacity at 298.15 K (cal/mol K): 27.0
Atomization energy at 0 K (kcal/mol): -1565.4479573181
Atomization energy at 298.15 K (kcal/mol): -1575.949947942
Atomization enthalpy at 298.15 K (kcal/mol): -1585.434118968
Atomization free energy at 298.15 K (kcal/mol): -1453.847991704