Molecule SMILES: CCOCC(OC)C#N
Rotational constants A, B, C (GHz): 3.16823, 0.77186, 0.6538
Dipole moment mu (Debye): 3.5033
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1761.4805
Zero-point vibrational energy (Hartree): 0.16782
Internal energy at 0 K (Hartree): -440.276262
Internal energy at 298.15 K (Hartree): -440.265318
Enthalpy at 298.15 K (Hartree): -440.264374
Free energy at 298.15 K (Hartree): -440.313684
Heat capacity at 298.15 K (cal/mol K): 36.79
Atomization energy at 0 K (kcal/mol): -1869.730836472
Atomization energy at 298.15 K (kcal/mol): -1880.63819791
Atomization enthalpy at 298.15 K (kcal/mol): -1891.900101933
Atomization free energy at 298.15 K (kcal/mol): -1736.708968616