Molecule SMILES: OCC1C2C3OC1OC23
Rotational constants A, B, C (GHz): 3.61135, 1.38574, 1.33107
Dipole moment mu (Debye): 2.7296
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 997.6015
Zero-point vibrational energy (Hartree): 0.137708
Internal energy at 0 K (Hartree): -458.937401
Internal energy at 298.15 K (Hartree): -458.930391
Enthalpy at 298.15 K (Hartree): -458.929447
Free energy at 298.15 K (Hartree): -458.969032
Heat capacity at 298.15 K (cal/mol K): 27.729
Atomization energy at 0 K (kcal/mol): -1669.7060676321
Atomization energy at 298.15 K (kcal/mol): -1680.416391244
Atomization enthalpy at 298.15 K (kcal/mol): -1689.899307252
Atomization free energy at 298.15 K (kcal/mol): -1553.158821062