Molecule SMILES: OCC1(O)C2OCC12O
Rotational constants A, B, C (GHz): 2.33529, 1.48906, 1.24571
Dipole moment mu (Debye): 1.6067
Isotropic polarizability alpha (Bohr^3): 63.94
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1062.2961
Zero-point vibrational energy (Hartree): 0.134193
Internal energy at 0 K (Hartree): -496.028033
Internal energy at 298.15 K (Hartree): -496.019444
Enthalpy at 298.15 K (Hartree): -496.0185
Free energy at 298.15 K (Hartree): -496.060959
Heat capacity at 298.15 K (cal/mol K): 33.037
Atomization energy at 0 K (kcal/mol): -1589.9026105571
Atomization energy at 298.15 K (kcal/mol): -1599.621469949
Atomization enthalpy at 298.15 K (kcal/mol): -1609.104385957
Atomization free energy at 298.15 K (kcal/mol): -1473.9119644701