Molecule SMILES: OCC12CC1C1OC21
Rotational constants A, B, C (GHz): 4.23743, 1.63597, 1.45981
Dipole moment mu (Debye): 1.7528
Isotropic polarizability alpha (Bohr^3): 63.54
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 883.0841
Zero-point vibrational energy (Hartree): 0.129824
Internal energy at 0 K (Hartree): -383.649568
Internal energy at 298.15 K (Hartree): -383.642488
Enthalpy at 298.15 K (Hartree): -383.641544
Free energy at 298.15 K (Hartree): -383.680888
Heat capacity at 298.15 K (cal/mol K): 27.418
Atomization energy at 0 K (kcal/mol): -1529.612173346
Atomization energy at 298.15 K (kcal/mol): -1539.3900185841
Atomization enthalpy at 298.15 K (kcal/mol): -1548.280566096
Atomization free energy at 298.15 K (kcal/mol): -1422.2529135541