Molecule SMILES: c1c(nc2n1cno2)N
Rotational constants A, B, C (GHz): 5.52693, 1.33523, 1.07656
Dipole moment mu (Debye): 4.4714
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 1018.17
Zero-point vibrational energy (Hartree): 0.092058
Internal energy at 0 K (Hartree): -448.922474
Internal energy at 298.15 K (Hartree): -448.915855
Enthalpy at 298.15 K (Hartree): -448.914911
Free energy at 298.15 K (Hartree): -448.953258
Heat capacity at 298.15 K (cal/mol K): 25.857
Atomization energy at 0 K (kcal/mol): -1339.274260939
Atomization energy at 298.15 K (kcal/mol): -1346.674474576
Atomization enthalpy at 298.15 K (kcal/mol): -1353.785406564
Atomization free energy at 298.15 K (kcal/mol): -1248.217057458