Molecule SMILES: C(=N)Nc1nc(on1)N
Rotational constants A, B, C (GHz): 5.97247, 0.96872, 0.83392
Dipole moment mu (Debye): 4.1214
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1293.4382
Zero-point vibrational energy (Hartree): 0.102687
Internal energy at 0 K (Hartree): -466.192906
Internal energy at 298.15 K (Hartree): -466.184884
Enthalpy at 298.15 K (Hartree): -466.183939
Free energy at 298.15 K (Hartree): -466.225824
Heat capacity at 298.15 K (cal/mol K): 29.337
Atomization energy at 0 K (kcal/mol): -1360.025983569
Atomization energy at 298.15 K (kcal/mol): -1367.433727314
Atomization enthalpy at 298.15 K (kcal/mol): -1375.137027798
Atomization free energy at 298.15 K (kcal/mol): -1263.314296489