Molecule SMILES: CN1C=CC2=C1ON=N2
Rotational constants A, B, C (GHz): 3.53194, 1.33612, 0.97539
Dipole moment mu (Debye): 3.9228
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.1313
Electronic spatial extent r2 (Bohr^2): 1125.4754
Zero-point vibrational energy (Hartree): 0.100906
Internal energy at 0 K (Hartree): -432.889581
Internal energy at 298.15 K (Hartree): -432.881448
Enthalpy at 298.15 K (Hartree): -432.880504
Free energy at 298.15 K (Hartree): -432.922653
Heat capacity at 298.15 K (cal/mol K): 28.95
Atomization energy at 0 K (kcal/mol): -1467.2377787461
Atomization energy at 298.15 K (kcal/mol): -1474.57712401
Atomization enthalpy at 298.15 K (kcal/mol): -1482.281052003
Atomization free energy at 298.15 K (kcal/mol): -1371.2389418901