Molecule SMILES: c12c(n[nH]c1nno2)N
Rotational constants A, B, C (GHz): 3.61502, 1.67144, 1.14465
Dipole moment mu (Debye): 3.0534
Isotropic polarizability alpha (Bohr^3): 63.56
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 947.0194
Zero-point vibrational energy (Hartree): 0.079604
Internal energy at 0 K (Hartree): -464.937695
Internal energy at 298.15 K (Hartree): -464.930728
Enthalpy at 298.15 K (Hartree): -464.929784
Free energy at 298.15 K (Hartree): -464.968956
Heat capacity at 298.15 K (cal/mol K): 26.037
Atomization energy at 0 K (kcal/mol): -1200.221404084
Atomization energy at 298.15 K (kcal/mol): -1206.514064336
Atomization enthalpy at 298.15 K (kcal/mol): -1213.032000319
Atomization free energy at 298.15 K (kcal/mol): -1115.840896363