Molecule SMILES: CN(CC#N)C(=O)C#N
Rotational constants A, B, C (GHz): 3.41407, 0.98927, 0.85691
Dipole moment mu (Debye): 3.8287
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2973
LUMO energy (Hartree): -0.0711
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1290.5502
Zero-point vibrational energy (Hartree): 0.099877
Internal energy at 0 K (Hartree): -432.902238
Internal energy at 298.15 K (Hartree): -432.892973
Enthalpy at 298.15 K (Hartree): -432.892029
Free energy at 298.15 K (Hartree): -432.937373
Heat capacity at 298.15 K (cal/mol K): 31.07
Atomization energy at 0 K (kcal/mol): -1475.180160159
Atomization energy at 298.15 K (kcal/mol): -1481.809165235
Atomization enthalpy at 298.15 K (kcal/mol): -1489.513093228
Atomization free energy at 298.15 K (kcal/mol): -1380.47587437