Molecule SMILES: C(=Nc1c(non1)N)N
Rotational constants A, B, C (GHz): 3.5214, 1.09896, 0.84274
Dipole moment mu (Debye): 6.3394
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1275.2463
Zero-point vibrational energy (Hartree): 0.101615
Internal energy at 0 K (Hartree): -466.154882
Internal energy at 298.15 K (Hartree): -466.146444
Enthalpy at 298.15 K (Hartree): -466.145499
Free energy at 298.15 K (Hartree): -466.188261
Heat capacity at 298.15 K (cal/mol K): 30.468
Atomization energy at 0 K (kcal/mol): -1336.165581353
Atomization energy at 298.15 K (kcal/mol): -1343.312281354
Atomization enthalpy at 298.15 K (kcal/mol): -1351.015581838
Atomization free energy at 298.15 K (kcal/mol): -1239.743175922