Molecule SMILES: CNC1=CC(=N)NN=C1
Rotational constants A, B, C (GHz): 3.80157, 1.13065, 0.87834
Dipole moment mu (Debye): 3.8081
Isotropic polarizability alpha (Bohr^3): 84.56
HOMO energy (Hartree): -0.1895
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.1532
Electronic spatial extent r2 (Bohr^2): 1289.9501
Zero-point vibrational energy (Hartree): 0.138262
Internal energy at 0 K (Hartree): -414.195696
Internal energy at 298.15 K (Hartree): -414.187262
Enthalpy at 298.15 K (Hartree): -414.186318
Free energy at 298.15 K (Hartree): -414.228894
Heat capacity at 298.15 K (cal/mol K): 31.555
Atomization energy at 0 K (kcal/mol): -1646.714137872
Atomization energy at 298.15 K (kcal/mol): -1656.530261159
Atomization enthalpy at 298.15 K (kcal/mol): -1666.013177167
Atomization free energy at 298.15 K (kcal/mol): -1530.6858412451