Molecule SMILES: NC1=CNC2=C1N=NO2
Rotational constants A, B, C (GHz): 2.05915, 1.98684, 1.01363
Dipole moment mu (Debye): 4.9726
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.1197
Electronic spatial extent r2 (Bohr^2): 1064.3569
Zero-point vibrational energy (Hartree): 0.089716
Internal energy at 0 K (Hartree): -448.939063
Internal energy at 298.15 K (Hartree): -448.930868
Enthalpy at 298.15 K (Hartree): -448.929924
Free energy at 298.15 K (Hartree): -448.971906
Heat capacity at 298.15 K (cal/mol K): 29.647
Atomization energy at 0 K (kcal/mol): -1349.68400774
Atomization energy at 298.15 K (kcal/mol): -1356.095267193
Atomization enthalpy at 298.15 K (kcal/mol): -1363.206199181
Atomization free energy at 298.15 K (kcal/mol): -1259.91884529