Molecule SMILES: COC12COC1C1OC21
Rotational constants A, B, C (GHz): 2.71662, 1.69287, 1.35709
Dipole moment mu (Debye): 3.279
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 982.3861
Zero-point vibrational energy (Hartree): 0.134515
Internal energy at 0 K (Hartree): -458.863914
Internal energy at 298.15 K (Hartree): -458.856175
Enthalpy at 298.15 K (Hartree): -458.855231
Free energy at 298.15 K (Hartree): -458.896201
Heat capacity at 298.15 K (cal/mol K): 29.463
Atomization energy at 0 K (kcal/mol): -1623.5923137491
Atomization energy at 298.15 K (kcal/mol): -1633.8451833001
Atomization enthalpy at 298.15 K (kcal/mol): -1643.3280993081
Atomization free energy at 298.15 K (kcal/mol): -1507.4567130831