Molecule SMILES: OCC12COC1COC2
Rotational constants A, B, C (GHz): 2.46296, 1.54973, 1.16324
Dipole moment mu (Debye): 2.442
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1094.9217
Zero-point vibrational energy (Hartree): 0.160101
Internal energy at 0 K (Hartree): -460.13319
Internal energy at 298.15 K (Hartree): -460.124861
Enthalpy at 298.15 K (Hartree): -460.123916
Free energy at 298.15 K (Hartree): -460.166466
Heat capacity at 298.15 K (cal/mol K): 31.035
Atomization energy at 0 K (kcal/mol): -1792.2228073191
Atomization energy at 298.15 K (kcal/mol): -1803.882552048
Atomization enthalpy at 298.15 K (kcal/mol): -1814.550832557
Atomization free energy at 298.15 K (kcal/mol): -1663.3368512821