Molecule SMILES: C1OC2C11OC22COC12
Rotational constants A, B, C (GHz): 2.45615, 1.93284, 1.16641
Dipole moment mu (Debye): 2.9525
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 995.0711
Zero-point vibrational energy (Hartree): 0.112566
Internal energy at 0 K (Hartree): -457.733358
Internal energy at 298.15 K (Hartree): -457.725983
Enthalpy at 298.15 K (Hartree): -457.725039
Free energy at 298.15 K (Hartree): -457.765763
Heat capacity at 298.15 K (cal/mol K): 27.258
Atomization energy at 0 K (kcal/mol): -1542.0098686591
Atomization energy at 298.15 K (kcal/mol): -1550.714045998
Atomization enthalpy at 298.15 K (kcal/mol): -1559.010969996
Atomization free energy at 298.15 K (kcal/mol): -1439.319275827