Molecule SMILES: c1c2c([nH]c(n2)N)n[nH]1
Rotational constants A, B, C (GHz): 5.39913, 1.31886, 1.06192
Dipole moment mu (Debye): 1.5171
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1042.932
Zero-point vibrational energy (Hartree): 0.105665
Internal energy at 0 K (Hartree): -429.077972
Internal energy at 298.15 K (Hartree): -429.071035
Enthalpy at 298.15 K (Hartree): -429.07009
Free energy at 298.15 K (Hartree): -429.108899
Heat capacity at 298.15 K (cal/mol K): 27.364
Atomization energy at 0 K (kcal/mol): -1424.579716926
Atomization energy at 298.15 K (kcal/mol): -1432.668935445
Atomization enthalpy at 298.15 K (kcal/mol): -1440.372235929
Atomization free energy at 298.15 K (kcal/mol): -1326.874683099