Molecule SMILES: OCCC12OCC1C2O
Rotational constants A, B, C (GHz): 3.17119, 0.97861, 0.89385
Dipole moment mu (Debye): 0.6229
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1358.4652
Zero-point vibrational energy (Hartree): 0.158063
Internal energy at 0 K (Hartree): -460.104965
Internal energy at 298.15 K (Hartree): -460.095807
Enthalpy at 298.15 K (Hartree): -460.094863
Free energy at 298.15 K (Hartree): -460.139347
Heat capacity at 298.15 K (cal/mol K): 33.788
Atomization energy at 0 K (kcal/mol): -1774.5113657941
Atomization energy at 298.15 K (kcal/mol): -1785.650905562
Atomization enthalpy at 298.15 K (kcal/mol): -1796.31981358
Atomization free energy at 298.15 K (kcal/mol): -1646.319434711