Molecule SMILES: C(C#N)C(=O)C(=O)N
Rotational constants A, B, C (GHz): 5.29519, 1.19832, 0.98295
Dipole moment mu (Debye): 4.5942
Isotropic polarizability alpha (Bohr^3): 55.98
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0888
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 1073.5475
Zero-point vibrational energy (Hartree): 0.08235
Internal energy at 0 K (Hartree): -414.718567
Internal energy at 298.15 K (Hartree): -414.710393
Enthalpy at 298.15 K (Hartree): -414.709448
Free energy at 298.15 K (Hartree): -414.752225
Heat capacity at 298.15 K (cal/mol K): 27.862
Atomization energy at 0 K (kcal/mol): -1276.043944063
Atomization energy at 298.15 K (kcal/mol): -1281.579828461
Atomization enthalpy at 298.15 K (kcal/mol): -1288.097764444
Atomization free energy at 298.15 K (kcal/mol): -1196.277510019