Molecule SMILES: C1OC11COC2COC12
Rotational constants A, B, C (GHz): 3.12656, 1.59348, 1.27513
Dipole moment mu (Debye): 0.9895
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 994.7257
Zero-point vibrational energy (Hartree): 0.136658
Internal energy at 0 K (Hartree): -458.916142
Internal energy at 298.15 K (Hartree): -458.908914
Enthalpy at 298.15 K (Hartree): -458.90797
Free energy at 298.15 K (Hartree): -458.948072
Heat capacity at 298.15 K (cal/mol K): 27.785
Atomization energy at 0 K (kcal/mol): -1656.3658538011
Atomization energy at 298.15 K (kcal/mol): -1666.939380451
Atomization enthalpy at 298.15 K (kcal/mol): -1676.422296459
Atomization free energy at 298.15 K (kcal/mol): -1540.0062324221