Molecule SMILES: CC12OCC3OCC1C23
Rotational constants A, B, C (GHz): 2.96179, 1.80075, 1.46209
Dipole moment mu (Debye): 1.7941
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 957.089
Zero-point vibrational energy (Hartree): 0.161126
Internal energy at 0 K (Hartree): -423.022944
Internal energy at 298.15 K (Hartree): -423.015675
Enthalpy at 298.15 K (Hartree): -423.014731
Free energy at 298.15 K (Hartree): -423.054309
Heat capacity at 298.15 K (cal/mol K): 29.281
Atomization energy at 0 K (kcal/mol): -1859.7183028681
Atomization energy at 298.15 K (kcal/mol): -1872.043834646
Atomization enthalpy at 298.15 K (kcal/mol): -1882.712742664
Atomization free energy at 298.15 K (kcal/mol): -1729.8892008041