Molecule SMILES: CCOCC#N
Rotational constants A, B, C (GHz): 15.60527, 1.49376, 1.39916
Dipole moment mu (Debye): 4.5806
Isotropic polarizability alpha (Bohr^3): 51.68
HOMO energy (Hartree): -0.2825
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 824.9588
Zero-point vibrational energy (Hartree): 0.106754
Internal energy at 0 K (Hartree): -286.492223
Internal energy at 298.15 K (Hartree): -286.485166
Enthalpy at 298.15 K (Hartree): -286.484222
Free energy at 298.15 K (Hartree): -286.52342
Heat capacity at 298.15 K (cal/mol K): 23.105
Atomization energy at 0 K (kcal/mol): -1226.6445530561
Atomization energy at 298.15 K (kcal/mol): -1233.769917751
Atomization enthalpy at 298.15 K (kcal/mol): -1240.882732266
Atomization free energy at 298.15 K (kcal/mol): -1144.095744106