Molecule SMILES: C(=N)N(C=N)C(=O)C#N
Rotational constants A, B, C (GHz): 2.76174, 1.37746, 0.9428
Dipole moment mu (Debye): 4.5273
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2874
LUMO energy (Hartree): -0.0869
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1147.0006
Zero-point vibrational energy (Hartree): 0.088855
Internal energy at 0 K (Hartree): -448.946737
Internal energy at 298.15 K (Hartree): -448.938088
Enthalpy at 298.15 K (Hartree): -448.937144
Free energy at 298.15 K (Hartree): -448.980854
Heat capacity at 298.15 K (cal/mol K): 29.517
Atomization energy at 0 K (kcal/mol): -1354.499511806
Atomization energy at 298.15 K (kcal/mol): -1360.625882173
Atomization enthalpy at 298.15 K (kcal/mol): -1367.736814161
Atomization free energy at 298.15 K (kcal/mol): -1265.533795822