Molecule SMILES: OCC1OCC(O)CO1
Rotational constants A, B, C (GHz): 2.8154, 1.22834, 1.1834
Dipole moment mu (Debye): 3.0268
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1147.3929
Zero-point vibrational energy (Hartree): 0.159766
Internal energy at 0 K (Hartree): -497.292303
Internal energy at 298.15 K (Hartree): -497.283666
Enthalpy at 298.15 K (Hartree): -497.282722
Free energy at 298.15 K (Hartree): -497.325722
Heat capacity at 298.15 K (cal/mol K): 32.721
Atomization energy at 0 K (kcal/mol): -1755.3917940731
Atomization energy at 298.15 K (kcal/mol): -1766.857638521
Atomization enthalpy at 298.15 K (kcal/mol): -1777.526546539
Atomization free energy at 298.15 K (kcal/mol): -1626.339548151