Molecule SMILES: CC1OCCOCC1O
Rotational constants A, B, C (GHz): 2.26186, 1.61253, 1.15873
Dipole moment mu (Debye): 2.6542
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1140.2635
Zero-point vibrational energy (Hartree): 0.183114
Internal energy at 0 K (Hartree): -461.354969
Internal energy at 298.15 K (Hartree): -461.346116
Enthalpy at 298.15 K (Hartree): -461.345172
Free energy at 298.15 K (Hartree): -461.38803
Heat capacity at 298.15 K (cal/mol K): 34.28
Atomization energy at 0 K (kcal/mol): -1931.0485059161
Atomization energy at 298.15 K (kcal/mol): -1944.1565414171
Atomization enthalpy at 298.15 K (kcal/mol): -1956.011441445
Atomization free energy at 298.15 K (kcal/mol): -1788.656673672