Molecule SMILES: CNc1c(c(n[nH]1)N)N
Rotational constants A, B, C (GHz): 3.15509, 1.22646, 0.90484
Dipole moment mu (Debye): 2.5346
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.1806
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1277.749
Zero-point vibrational energy (Hartree): 0.149703
Internal energy at 0 K (Hartree): -431.44953
Internal energy at 298.15 K (Hartree): -431.439789
Enthalpy at 298.15 K (Hartree): -431.438845
Free energy at 298.15 K (Hartree): -431.483985
Heat capacity at 298.15 K (cal/mol K): 35.342
Atomization energy at 0 K (kcal/mol): -1657.05046612
Atomization energy at 298.15 K (kcal/mol): -1666.934360379
Atomization enthalpy at 298.15 K (kcal/mol): -1677.010272392
Atomization free energy at 298.15 K (kcal/mol): -1534.817360501