Molecule SMILES: c12c([nH]nc1onn2)N
Rotational constants A, B, C (GHz): 3.5246, 1.68576, 1.14166
Dipole moment mu (Debye): 6.7223
Isotropic polarizability alpha (Bohr^3): 64.85
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 948.5437
Zero-point vibrational energy (Hartree): 0.079473
Internal energy at 0 K (Hartree): -464.941123
Internal energy at 298.15 K (Hartree): -464.934178
Enthalpy at 298.15 K (Hartree): -464.933234
Free energy at 298.15 K (Hartree): -464.972228
Heat capacity at 298.15 K (cal/mol K): 26.33
Atomization energy at 0 K (kcal/mol): -1202.372504936
Atomization energy at 298.15 K (kcal/mol): -1208.678970386
Atomization enthalpy at 298.15 K (kcal/mol): -1215.196906369
Atomization free energy at 298.15 K (kcal/mol): -1117.894105811