Molecule SMILES: OCC12CC1OC21CC1
Rotational constants A, B, C (GHz): 2.20016, 1.69812, 1.24115
Dipole moment mu (Debye): 1.3505
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1079.3725
Zero-point vibrational energy (Hartree): 0.157831
Internal energy at 0 K (Hartree): -422.955239
Internal energy at 298.15 K (Hartree): -422.94665
Enthalpy at 298.15 K (Hartree): -422.945706
Free energy at 298.15 K (Hartree): -422.988318
Heat capacity at 298.15 K (cal/mol K): 33.052
Atomization energy at 0 K (kcal/mol): -1817.2328060231
Atomization energy at 298.15 K (kcal/mol): -1828.730025921
Atomization enthalpy at 298.15 K (kcal/mol): -1839.398933939
Atomization free energy at 298.15 K (kcal/mol): -1688.479254385