Molecule SMILES: CCOC(CC)COC
Rotational constants A, B, C (GHz): 1.61872, 1.09943, 0.69518
Dipole moment mu (Debye): 1.2107
Isotropic polarizability alpha (Bohr^3): 87.7
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1746.1637
Zero-point vibrational energy (Hartree): 0.225476
Internal energy at 0 K (Hartree): -426.617671
Internal energy at 298.15 K (Hartree): -426.605671
Enthalpy at 298.15 K (Hartree): -426.604727
Free energy at 298.15 K (Hartree): -426.656112
Heat capacity at 298.15 K (cal/mol K): 41.474
Atomization energy at 0 K (kcal/mol): -2231.886988169
Atomization energy at 298.15 K (kcal/mol): -2246.5750913321
Atomization enthalpy at 298.15 K (kcal/mol): -2260.80197538
Atomization free energy at 298.15 K (kcal/mol): -2066.3852544731