Molecule SMILES: c1noc2n1c(nn2)N
Rotational constants A, B, C (GHz): 3.67935, 1.72831, 1.17939
Dipole moment mu (Debye): 5.8175
Isotropic polarizability alpha (Bohr^3): 61.24
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 926.428
Zero-point vibrational energy (Hartree): 0.080177
Internal energy at 0 K (Hartree): -464.947559
Internal energy at 298.15 K (Hartree): -464.941116
Enthalpy at 298.15 K (Hartree): -464.940172
Free energy at 298.15 K (Hartree): -464.978374
Heat capacity at 298.15 K (cal/mol K): 24.422
Atomization energy at 0 K (kcal/mol): -1206.41115286
Atomization energy at 298.15 K (kcal/mol): -1213.032627828
Atomization enthalpy at 298.15 K (kcal/mol): -1219.550563811
Atomization free energy at 298.15 K (kcal/mol): -1121.750776125