Molecule SMILES: OCC12CC1OCCO2
Rotational constants A, B, C (GHz): 3.09086, 1.32824, 1.09983
Dipole moment mu (Debye): 1.8821
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1136.8299
Zero-point vibrational energy (Hartree): 0.1594
Internal energy at 0 K (Hartree): -460.127491
Internal energy at 298.15 K (Hartree): -460.119121
Enthalpy at 298.15 K (Hartree): -460.118177
Free energy at 298.15 K (Hartree): -460.160585
Heat capacity at 298.15 K (cal/mol K): 32.062
Atomization energy at 0 K (kcal/mol): -1788.6466335281
Atomization energy at 298.15 K (kcal/mol): -1800.2806503881
Atomization enthalpy at 298.15 K (kcal/mol): -1810.9495584061
Atomization free energy at 298.15 K (kcal/mol): -1659.646470853