Molecule SMILES: c1c(nc2n1nn[nH]2)N
Rotational constants A, B, C (GHz): 5.60406, 1.3403, 1.08279
Dipole moment mu (Debye): 2.1761
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1011.1554
Zero-point vibrational energy (Hartree): 0.092701
Internal energy at 0 K (Hartree): -445.088722
Internal energy at 298.15 K (Hartree): -445.082024
Enthalpy at 298.15 K (Hartree): -445.08108
Free energy at 298.15 K (Hartree): -445.119507
Heat capacity at 298.15 K (cal/mol K): 26.136
Atomization energy at 0 K (kcal/mol): -1282.721267332
Atomization energy at 298.15 K (kcal/mol): -1290.071280249
Atomization enthalpy at 298.15 K (kcal/mol): -1297.182212237
Atomization free energy at 298.15 K (kcal/mol): -1191.304501194