Molecule SMILES: NC1=NCC2=C1ON=N2
Rotational constants A, B, C (GHz): 3.44312, 1.32182, 0.96108
Dipole moment mu (Debye): 1.6855
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 1112.4992
Zero-point vibrational energy (Hartree): 0.089976
Internal energy at 0 K (Hartree): -448.94412
Internal energy at 298.15 K (Hartree): -448.936218
Enthalpy at 298.15 K (Hartree): -448.935274
Free energy at 298.15 K (Hartree): -448.976699
Heat capacity at 298.15 K (cal/mol K): 28.606
Atomization energy at 0 K (kcal/mol): -1352.857320753
Atomization energy at 298.15 K (kcal/mol): -1359.452440343
Atomization enthalpy at 298.15 K (kcal/mol): -1366.563372331
Atomization free energy at 298.15 K (kcal/mol): -1262.926495927