Molecule SMILES: N=C1NN=C(C=N1)C#N
Rotational constants A, B, C (GHz): 5.85156, 1.07738, 0.90986
Dipole moment mu (Debye): 1.9985
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.1106
HOMO-LUMO gap (Hartree): 0.1433
Electronic spatial extent r2 (Bohr^2): 1156.9337
Zero-point vibrational energy (Hartree): 0.080255
Internal energy at 0 K (Hartree): -427.860498
Internal energy at 298.15 K (Hartree): -427.853498
Enthalpy at 298.15 K (Hartree): -427.852553
Free energy at 298.15 K (Hartree): -427.892453
Heat capacity at 298.15 K (cal/mol K): 25.589
Atomization energy at 0 K (kcal/mol): -1288.455444574
Atomization energy at 298.15 K (kcal/mol): -1294.728024538
Atomization enthalpy at 298.15 K (kcal/mol): -1301.245333012
Atomization free energy at 298.15 K (kcal/mol): -1204.766451771