Molecule SMILES: OCC12OC1C1OCC21
Rotational constants A, B, C (GHz): 3.57822, 1.27782, 1.17307
Dipole moment mu (Debye): 3.2836
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1080.7974
Zero-point vibrational energy (Hartree): 0.135125
Internal energy at 0 K (Hartree): -458.875896
Internal energy at 298.15 K (Hartree): -458.868078
Enthalpy at 298.15 K (Hartree): -458.867133
Free energy at 298.15 K (Hartree): -458.908477
Heat capacity at 298.15 K (cal/mol K): 29.623
Atomization energy at 0 K (kcal/mol): -1631.1111265871
Atomization energy at 298.15 K (kcal/mol): -1641.3144229271
Atomization enthalpy at 298.15 K (kcal/mol): -1650.7967114261
Atomization free energy at 298.15 K (kcal/mol): -1515.160013567