Molecule SMILES: OCCC1OCC11CC1
Rotational constants A, B, C (GHz): 3.22083, 0.90238, 0.77686
Dipole moment mu (Debye): 0.9156
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1518.0785
Zero-point vibrational energy (Hartree): 0.18142
Internal energy at 0 K (Hartree): -424.183934
Internal energy at 298.15 K (Hartree): -424.174386
Enthalpy at 298.15 K (Hartree): -424.173442
Free energy at 298.15 K (Hartree): -424.219052
Heat capacity at 298.15 K (cal/mol K): 34.889
Atomization energy at 0 K (kcal/mol): -1960.3983568641
Atomization energy at 298.15 K (kcal/mol): -1973.070901119
Atomization enthalpy at 298.15 K (kcal/mol): -1984.925801147
Atomization free energy at 298.15 K (kcal/mol): -1819.553334305