Molecule SMILES: CNc1c([nH]cn1)N
Rotational constants A, B, C (GHz): 3.32208, 1.94774, 1.29037
Dipole moment mu (Debye): 2.3589
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.1794
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 930.8444
Zero-point vibrational energy (Hartree): 0.133162
Internal energy at 0 K (Hartree): -376.123895
Internal energy at 298.15 K (Hartree): -376.115898
Enthalpy at 298.15 K (Hartree): -376.114954
Free energy at 298.15 K (Hartree): -376.156456
Heat capacity at 298.15 K (cal/mol K): 29.193
Atomization energy at 0 K (kcal/mol): -1505.506415111
Atomization energy at 298.15 K (kcal/mol): -1514.707579578
Atomization enthalpy at 298.15 K (kcal/mol): -1523.59812709
Atomization free energy at 298.15 K (kcal/mol): -1398.205513656