Molecule SMILES: c1nnc2n1c(n[nH]2)N
Rotational constants A, B, C (GHz): 3.58782, 1.75246, 1.18004
Dipole moment mu (Debye): 5.3948
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 937.2585
Zero-point vibrational energy (Hartree): 0.092926
Internal energy at 0 K (Hartree): -445.102308
Internal energy at 298.15 K (Hartree): -445.095481
Enthalpy at 298.15 K (Hartree): -445.094537
Free energy at 298.15 K (Hartree): -445.133363
Heat capacity at 298.15 K (cal/mol K): 26.012
Atomization energy at 0 K (kcal/mol): -1291.246604606
Atomization energy at 298.15 K (kcal/mol): -1298.515668862
Atomization enthalpy at 298.15 K (kcal/mol): -1305.62660085
Atomization free energy at 298.15 K (kcal/mol): -1199.999265898