Molecule SMILES: OCC1OCC(O)C1O
Rotational constants A, B, C (GHz): 2.46977, 1.3384, 1.06261
Dipole moment mu (Debye): 2.6708
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1172.6089
Zero-point vibrational energy (Hartree): 0.159708
Internal energy at 0 K (Hartree): -497.289104
Internal energy at 298.15 K (Hartree): -497.280295
Enthalpy at 298.15 K (Hartree): -497.27935
Free energy at 298.15 K (Hartree): -497.322919
Heat capacity at 298.15 K (cal/mol K): 33.512
Atomization energy at 0 K (kcal/mol): -1753.3843927821
Atomization energy at 298.15 K (kcal/mol): -1764.742305682
Atomization enthalpy at 298.15 K (kcal/mol): -1775.410586191
Atomization free energy at 298.15 K (kcal/mol): -1624.5806404241