Molecule SMILES: C1N=CNC2=C1N=NO2
Rotational constants A, B, C (GHz): 2.94053, 1.56328, 1.03083
Dipole moment mu (Debye): 2.319
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0659
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1045.833
Zero-point vibrational energy (Hartree): 0.090804
Internal energy at 0 K (Hartree): -448.945703
Internal energy at 298.15 K (Hartree): -448.938128
Enthalpy at 298.15 K (Hartree): -448.937184
Free energy at 298.15 K (Hartree): -448.978796
Heat capacity at 298.15 K (cal/mol K): 26.829
Atomization energy at 0 K (kcal/mol): -1353.8506675
Atomization energy at 298.15 K (kcal/mol): -1360.650982533
Atomization enthalpy at 298.15 K (kcal/mol): -1367.761914521
Atomization free energy at 298.15 K (kcal/mol): -1264.2423823