Molecule SMILES: C1C2OCCOC12
Rotational constants A, B, C (GHz): 4.19616, 3.32454, 2.20975
Dipole moment mu (Debye): 0.4014
Isotropic polarizability alpha (Bohr^3): 56.33
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 618.5213
Zero-point vibrational energy (Hartree): 0.126679
Internal energy at 0 K (Hartree): -345.620593
Internal energy at 298.15 K (Hartree): -345.614769
Enthalpy at 298.15 K (Hartree): -345.613825
Free energy at 298.15 K (Hartree): -345.650061
Heat capacity at 298.15 K (cal/mol K): 22.633
Atomization energy at 0 K (kcal/mol): -1415.278151019
Atomization energy at 298.15 K (kcal/mol): -1424.954967308
Atomization enthalpy at 298.15 K (kcal/mol): -1433.253146324
Atomization free energy at 298.15 K (kcal/mol): -1315.883862964