Molecule SMILES: CC1=NNC(=N)C=C1N
Rotational constants A, B, C (GHz): 3.08903, 1.39554, 0.96781
Dipole moment mu (Debye): 3.747
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.1596
Electronic spatial extent r2 (Bohr^2): 1183.6991
Zero-point vibrational energy (Hartree): 0.138011
Internal energy at 0 K (Hartree): -414.211922
Internal energy at 298.15 K (Hartree): -414.20363
Enthalpy at 298.15 K (Hartree): -414.202686
Free energy at 298.15 K (Hartree): -414.244318
Heat capacity at 298.15 K (cal/mol K): 32.503
Atomization energy at 0 K (kcal/mol): -1656.896098906
Atomization energy at 298.15 K (kcal/mol): -1666.801328471
Atomization enthalpy at 298.15 K (kcal/mol): -1676.284244479
Atomization free energy at 298.15 K (kcal/mol): -1540.364540061