Molecule SMILES: CNc1c([nH]nc1N)N
Rotational constants A, B, C (GHz): 1.92897, 1.82395, 0.99517
Dipole moment mu (Debye): 1.6061
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1186.1396
Zero-point vibrational energy (Hartree): 0.149831
Internal energy at 0 K (Hartree): -431.448964
Internal energy at 298.15 K (Hartree): -431.439408
Enthalpy at 298.15 K (Hartree): -431.438464
Free energy at 298.15 K (Hartree): -431.483043
Heat capacity at 298.15 K (cal/mol K): 35.106
Atomization energy at 0 K (kcal/mol): -1656.695296026
Atomization energy at 298.15 K (kcal/mol): -1666.69527945
Atomization enthalpy at 298.15 K (kcal/mol): -1676.771191463
Atomization free energy at 298.15 K (kcal/mol): -1534.226247023