Molecule SMILES: OCCC1COCCO1
Rotational constants A, B, C (GHz): 4.16898, 0.80844, 0.71201
Dipole moment mu (Debye): 1.539
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1588.1146
Zero-point vibrational energy (Hartree): 0.183168
Internal energy at 0 K (Hartree): -461.35338
Internal energy at 298.15 K (Hartree): -461.344196
Enthalpy at 298.15 K (Hartree): -461.343251
Free energy at 298.15 K (Hartree): -461.387856
Heat capacity at 298.15 K (cal/mol K): 34.009
Atomization energy at 0 K (kcal/mol): -1930.0513941151
Atomization energy at 298.15 K (kcal/mol): -1942.951724137
Atomization enthalpy at 298.15 K (kcal/mol): -1954.805996656
Atomization free energy at 298.15 K (kcal/mol): -1788.547487106