Molecule SMILES: c1nn2c(nnc2o1)N
Rotational constants A, B, C (GHz): 3.63806, 1.79166, 1.2026
Dipole moment mu (Debye): 4.523
Isotropic polarizability alpha (Bohr^3): 61.11
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 912.6896
Zero-point vibrational energy (Hartree): 0.080672
Internal energy at 0 K (Hartree): -464.965375
Internal energy at 298.15 K (Hartree): -464.958956
Enthalpy at 298.15 K (Hartree): -464.958011
Free energy at 298.15 K (Hartree): -464.996171
Heat capacity at 298.15 K (cal/mol K): 24.294
Atomization energy at 0 K (kcal/mol): -1217.590853204
Atomization energy at 298.15 K (kcal/mol): -1224.227388388
Atomization enthalpy at 298.15 K (kcal/mol): -1230.744696862
Atomization free energy at 298.15 K (kcal/mol): -1132.918553798