Molecule SMILES: NC(C#N)C1=NNC=N1
Rotational constants A, B, C (GHz): 3.3283, 1.16499, 1.05554
Dipole moment mu (Debye): 4.7519
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1135.2592
Zero-point vibrational energy (Hartree): 0.104059
Internal energy at 0 K (Hartree): -429.071563
Internal energy at 298.15 K (Hartree): -429.063635
Enthalpy at 298.15 K (Hartree): -429.062691
Free energy at 298.15 K (Hartree): -429.105407
Heat capacity at 298.15 K (cal/mol K): 28.036
Atomization energy at 0 K (kcal/mol): -1420.558011745
Atomization energy at 298.15 K (kcal/mol): -1428.025368845
Atomization enthalpy at 298.15 K (kcal/mol): -1435.729296838
Atomization free energy at 298.15 K (kcal/mol): -1324.683421671