Molecule SMILES: CNC(CO)C#CC#N
Rotational constants A, B, C (GHz): 3.02851, 0.75251, 0.64846
Dipole moment mu (Debye): 4.651
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1696.5156
Zero-point vibrational energy (Hartree): 0.134866
Internal energy at 0 K (Hartree): -417.971942
Internal energy at 298.15 K (Hartree): -417.961874
Enthalpy at 298.15 K (Hartree): -417.96093
Free energy at 298.15 K (Hartree): -418.007923
Heat capacity at 298.15 K (cal/mol K): 34.818
Atomization energy at 0 K (kcal/mol): -1667.1815989251
Atomization energy at 298.15 K (kcal/mol): -1675.973000015
Atomization enthalpy at 298.15 K (kcal/mol): -1685.455916023
Atomization free energy at 298.15 K (kcal/mol): -1553.259850011