Molecule SMILES: OCC1C(O)COC1=O
Rotational constants A, B, C (GHz): 2.39798, 1.5283, 1.06856
Dipole moment mu (Debye): 5.5042
Isotropic polarizability alpha (Bohr^3): 64.16
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1115.4728
Zero-point vibrational energy (Hartree): 0.136332
Internal energy at 0 K (Hartree): -496.135644
Internal energy at 298.15 K (Hartree): -496.127204
Enthalpy at 298.15 K (Hartree): -496.12626
Free energy at 298.15 K (Hartree): -496.168877
Heat capacity at 298.15 K (cal/mol K): 31.297
Atomization energy at 0 K (kcal/mol): -1657.4294815561
Atomization energy at 298.15 K (kcal/mol): -1667.241839789
Atomization enthalpy at 298.15 K (kcal/mol): -1676.724755797
Atomization free energy at 298.15 K (kcal/mol): -1541.631480732