Molecule SMILES: N=C1NC=NC(=C1)C#N
Rotational constants A, B, C (GHz): 3.68201, 1.24047, 0.92787
Dipole moment mu (Debye): 6.4018
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0811
HOMO-LUMO gap (Hartree): 0.162
Electronic spatial extent r2 (Bohr^2): 1149.7504
Zero-point vibrational energy (Hartree): 0.092376
Internal energy at 0 K (Hartree): -411.839341
Internal energy at 298.15 K (Hartree): -411.832269
Enthalpy at 298.15 K (Hartree): -411.831325
Free energy at 298.15 K (Hartree): -411.871105
Heat capacity at 298.15 K (cal/mol K): 26.468
Atomization energy at 0 K (kcal/mol): -1423.783408005
Atomization energy at 298.15 K (kcal/mol): -1430.899987574
Atomization enthalpy at 298.15 K (kcal/mol): -1438.010919562
Atomization free energy at 298.15 K (kcal/mol): -1333.597187016