Molecule SMILES: C1C2NCC3=C2N1N=N3
Rotational constants A, B, C (GHz): 3.10129, 2.29651, 1.51769
Dipole moment mu (Debye): 4.8208
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 827.5149
Zero-point vibrational energy (Hartree): 0.115648
Internal energy at 0 K (Hartree): -412.872451
Internal energy at 298.15 K (Hartree): -412.866265
Enthalpy at 298.15 K (Hartree): -412.865321
Free energy at 298.15 K (Hartree): -412.902772
Heat capacity at 298.15 K (cal/mol K): 24.954
Atomization energy at 0 K (kcal/mol): -1444.2176110811
Atomization energy at 298.15 K (kcal/mol): -1453.6672691121
Atomization enthalpy at 298.15 K (kcal/mol): -1461.96419311
Atomization free energy at 298.15 K (kcal/mol): -1339.7549328331