Molecule SMILES: NC1=NCC2=C1N=NO2
Rotational constants A, B, C (GHz): 2.08214, 1.94835, 1.01381
Dipole moment mu (Debye): 3.3506
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0791
HOMO-LUMO gap (Hartree): 0.1545
Electronic spatial extent r2 (Bohr^2): 1065.9613
Zero-point vibrational energy (Hartree): 0.089806
Internal energy at 0 K (Hartree): -448.942827
Internal energy at 298.15 K (Hartree): -448.935028
Enthalpy at 298.15 K (Hartree): -448.934084
Free energy at 298.15 K (Hartree): -448.975349
Heat capacity at 298.15 K (cal/mol K): 28.494
Atomization energy at 0 K (kcal/mol): -1352.045951616
Atomization energy at 298.15 K (kcal/mol): -1358.705704633
Atomization enthalpy at 298.15 K (kcal/mol): -1365.816636621
Atomization free energy at 298.15 K (kcal/mol): -1262.079358777