Molecule SMILES: C(=Nc1c(n[nH]n1)N)N
Rotational constants A, B, C (GHz): 3.52485, 1.09575, 0.83848
Dipole moment mu (Debye): 2.8471
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.1865
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1295.2013
Zero-point vibrational energy (Hartree): 0.115102
Internal energy at 0 K (Hartree): -446.317407
Internal energy at 298.15 K (Hartree): -446.308801
Enthalpy at 298.15 K (Hartree): -446.307856
Free energy at 298.15 K (Hartree): -446.350889
Heat capacity at 298.15 K (cal/mol K): 31.336
Atomization energy at 0 K (kcal/mol): -1425.880543083
Atomization energy at 298.15 K (kcal/mol): -1433.810374316
Atomization enthalpy at 298.15 K (kcal/mol): -1442.106670805
Atomization free energy at 298.15 K (kcal/mol): -1322.785206946