Molecule SMILES: c1cncc2c1nno2
Rotational constants A, B, C (GHz): 4.16451, 1.70128, 1.20785
Dipole moment mu (Debye): 1.761
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0864
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 904.9685
Zero-point vibrational energy (Hartree): 0.080641
Internal energy at 0 K (Hartree): -431.686647
Internal energy at 298.15 K (Hartree): -431.680942
Enthalpy at 298.15 K (Hartree): -431.679998
Free energy at 298.15 K (Hartree): -431.716678
Heat capacity at 298.15 K (cal/mol K): 22.466
Atomization energy at 0 K (kcal/mol): -1340.237487254
Atomization energy at 298.15 K (kcal/mol): -1347.3233188821
Atomization enthalpy at 298.15 K (kcal/mol): -1353.841254865
Atomization free energy at 298.15 K (kcal/mol): -1255.701357301