Molecule SMILES: OCC12CC1OCCC2
Rotational constants A, B, C (GHz): 3.03882, 1.23919, 1.04157
Dipole moment mu (Debye): 0.6298
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1213.0216
Zero-point vibrational energy (Hartree): 0.183856
Internal energy at 0 K (Hartree): -424.211926
Internal energy at 298.15 K (Hartree): -424.203389
Enthalpy at 298.15 K (Hartree): -424.202445
Free energy at 298.15 K (Hartree): -424.244945
Heat capacity at 298.15 K (cal/mol K): 33.427
Atomization energy at 0 K (kcal/mol): -1977.9635887921
Atomization energy at 298.15 K (kcal/mol): -1991.270544646
Atomization enthalpy at 298.15 K (kcal/mol): -2003.125444674
Atomization free energy at 298.15 K (kcal/mol): -1835.801424842