Molecule SMILES: NC1=NC(=N)N=C(N)O1
Rotational constants A, B, C (GHz): 2.07232, 2.01197, 1.02202
Dipole moment mu (Debye): 6.8739
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1080.2169
Zero-point vibrational energy (Hartree): 0.103425
Internal energy at 0 K (Hartree): -466.240889
Internal energy at 298.15 K (Hartree): -466.233077
Enthalpy at 298.15 K (Hartree): -466.232133
Free energy at 298.15 K (Hartree): -466.273138
Heat capacity at 298.15 K (cal/mol K): 29.87
Atomization energy at 0 K (kcal/mol): -1390.135747916
Atomization energy at 298.15 K (kcal/mol): -1397.675268551
Atomization enthalpy at 298.15 K (kcal/mol): -1405.379196544
Atomization free energy at 298.15 K (kcal/mol): -1293.004257315