Molecule SMILES: C(#N)C(C#N)(C(=O)N)N
Rotational constants A, B, C (GHz): 1.80679, 1.60542, 1.34488
Dipole moment mu (Debye): 3.6119
Isotropic polarizability alpha (Bohr^3): 63.64
HOMO energy (Hartree): -0.29
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1029.5956
Zero-point vibrational energy (Hartree): 0.087902
Internal energy at 0 K (Hartree): -448.957101
Internal energy at 298.15 K (Hartree): -448.947585
Enthalpy at 298.15 K (Hartree): -448.946641
Free energy at 298.15 K (Hartree): -448.991921
Heat capacity at 298.15 K (cal/mol K): 32.895
Atomization energy at 0 K (kcal/mol): -1361.003015082
Atomization energy at 298.15 K (kcal/mol): -1366.585335146
Atomization enthalpy at 298.15 K (kcal/mol): -1373.696267134
Atomization free energy at 298.15 K (kcal/mol): -1272.478437925