Molecule SMILES: OCC1CCOCCO1
Rotational constants A, B, C (GHz): 2.9212, 1.16203, 0.90845
Dipole moment mu (Debye): 2.0882
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1311.0616
Zero-point vibrational energy (Hartree): 0.183791
Internal energy at 0 K (Hartree): -461.35096
Internal energy at 298.15 K (Hartree): -461.342132
Enthalpy at 298.15 K (Hartree): -461.341188
Free energy at 298.15 K (Hartree): -461.384536
Heat capacity at 298.15 K (cal/mol K): 33.613
Atomization energy at 0 K (kcal/mol): -1928.5328223351
Atomization energy at 298.15 K (kcal/mol): -1941.656545561
Atomization enthalpy at 298.15 K (kcal/mol): -1953.511445589
Atomization free energy at 298.15 K (kcal/mol): -1786.4641572261