Molecule SMILES: c1(c([nH]nn1)N)C(=N)N
Rotational constants A, B, C (GHz): 2.76133, 1.60219, 1.0159
Dipole moment mu (Debye): 2.5975
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1089.6284
Zero-point vibrational energy (Hartree): 0.11546
Internal energy at 0 K (Hartree): -446.324825
Internal energy at 298.15 K (Hartree): -446.316789
Enthalpy at 298.15 K (Hartree): -446.315845
Free energy at 298.15 K (Hartree): -446.357131
Heat capacity at 298.15 K (cal/mol K): 30.89
Atomization energy at 0 K (kcal/mol): -1430.535404845
Atomization energy at 298.15 K (kcal/mol): -1438.822916208
Atomization enthalpy at 298.15 K (kcal/mol): -1447.119840206
Atomization free energy at 298.15 K (kcal/mol): -1326.702118124