Molecule SMILES: C(=N)N(C=O)C(=N)C#N
Rotational constants A, B, C (GHz): 2.83333, 1.37113, 0.93642
Dipole moment mu (Debye): 4.4261
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): -0.0836
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1147.271
Zero-point vibrational energy (Hartree): 0.088864
Internal energy at 0 K (Hartree): -448.949097
Internal energy at 298.15 K (Hartree): -448.940441
Enthalpy at 298.15 K (Hartree): -448.939497
Free energy at 298.15 K (Hartree): -448.983653
Heat capacity at 298.15 K (cal/mol K): 29.426
Atomization energy at 0 K (kcal/mol): -1355.980433046
Atomization energy at 298.15 K (kcal/mol): -1362.10241085
Atomization enthalpy at 298.15 K (kcal/mol): -1369.213342838
Atomization free energy at 298.15 K (kcal/mol): -1267.290193513