Molecule SMILES: Cc1cnc2n1nno2
Rotational constants A, B, C (GHz): 3.40155, 1.78841, 1.18077
Dipole moment mu (Debye): 3.3254
Isotropic polarizability alpha (Bohr^3): 66.36
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0668
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 952.8362
Zero-point vibrational energy (Hartree): 0.090437
Internal energy at 0 K (Hartree): -448.889095
Internal energy at 298.15 K (Hartree): -448.882358
Enthalpy at 298.15 K (Hartree): -448.881413
Free energy at 298.15 K (Hartree): -448.920343
Heat capacity at 298.15 K (cal/mol K): 25.016
Atomization energy at 0 K (kcal/mol): -1318.328638028
Atomization energy at 298.15 K (kcal/mol): -1325.654805603
Atomization enthalpy at 298.15 K (kcal/mol): -1332.765110082
Atomization free energy at 298.15 K (kcal/mol): -1227.562598723