Molecule SMILES: c1c([nH]c2n1nnn2)N
Rotational constants A, B, C (GHz): 5.60138, 1.32921, 1.07738
Dipole moment mu (Debye): 8.2273
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1015.7827
Zero-point vibrational energy (Hartree): 0.092469
Internal energy at 0 K (Hartree): -445.0873
Internal energy at 298.15 K (Hartree): -445.080513
Enthalpy at 298.15 K (Hartree): -445.079569
Free energy at 298.15 K (Hartree): -445.118266
Heat capacity at 298.15 K (cal/mol K): 26.079
Atomization energy at 0 K (kcal/mol): -1281.828949534
Atomization energy at 298.15 K (kcal/mol): -1289.12311415
Atomization enthalpy at 298.15 K (kcal/mol): -1296.234046138
Atomization free energy at 298.15 K (kcal/mol): -1190.525762525