Molecule SMILES: c1c([nH]c2n1ncn2)N
Rotational constants A, B, C (GHz): 5.44862, 1.33642, 1.07687
Dipole moment mu (Debye): 5.2418
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1034.5598
Zero-point vibrational energy (Hartree): 0.105225
Internal energy at 0 K (Hartree): -429.07401
Internal energy at 298.15 K (Hartree): -429.067077
Enthalpy at 298.15 K (Hartree): -429.066133
Free energy at 298.15 K (Hartree): -429.105139
Heat capacity at 298.15 K (cal/mol K): 26.709
Atomization energy at 0 K (kcal/mol): -1422.093526268
Atomization energy at 298.15 K (kcal/mol): -1430.185254823
Atomization enthalpy at 298.15 K (kcal/mol): -1437.889182816
Atomization free energy at 298.15 K (kcal/mol): -1324.515249259