Molecule SMILES: OCC12COC(C1)OC2
Rotational constants A, B, C (GHz): 3.15697, 1.37989, 1.27291
Dipole moment mu (Debye): 3.7775
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1052.4574
Zero-point vibrational energy (Hartree): 0.161185
Internal energy at 0 K (Hartree): -460.161269
Internal energy at 298.15 K (Hartree): -460.15353
Enthalpy at 298.15 K (Hartree): -460.152586
Free energy at 298.15 K (Hartree): -460.193451
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -1809.8426325301
Atomization energy at 298.15 K (kcal/mol): -1821.872607569
Atomization enthalpy at 298.15 K (kcal/mol): -1832.541515587
Atomization free energy at 298.15 K (kcal/mol): -1680.270181647