Molecule SMILES: CNC1=CC(=N)C=NN1
Rotational constants A, B, C (GHz): 3.7734, 1.15098, 0.89431
Dipole moment mu (Debye): 5.4497
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1273.2304
Zero-point vibrational energy (Hartree): 0.138288
Internal energy at 0 K (Hartree): -414.188653
Internal energy at 298.15 K (Hartree): -414.180123
Enthalpy at 298.15 K (Hartree): -414.179179
Free energy at 298.15 K (Hartree): -414.222142
Heat capacity at 298.15 K (cal/mol K): 31.586
Atomization energy at 0 K (kcal/mol): -1642.294591985
Atomization energy at 298.15 K (kcal/mol): -1652.050474408
Atomization enthalpy at 298.15 K (kcal/mol): -1661.533390416
Atomization free energy at 298.15 K (kcal/mol): -1526.448900477