Molecule SMILES: N=C1N=NN(C=O)N=N1
Rotational constants A, B, C (GHz): 4.95009, 1.20605, 1.01407
Dipole moment mu (Debye): 2.9922
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.1134
HOMO-LUMO gap (Hartree): 0.1586
Electronic spatial extent r2 (Bohr^2): 1061.7612
Zero-point vibrational energy (Hartree): 0.064704
Internal energy at 0 K (Hartree): -480.954091
Internal energy at 298.15 K (Hartree): -480.94707
Enthalpy at 298.15 K (Hartree): -480.946126
Free energy at 298.15 K (Hartree): -480.986014
Heat capacity at 298.15 K (cal/mol K): 25.122
Atomization energy at 0 K (kcal/mol): -1061.905870304
Atomization energy at 298.15 K (kcal/mol): -1067.275464817
Atomization enthalpy at 298.15 K (kcal/mol): -1073.200404795
Atomization free energy at 298.15 K (kcal/mol): -984.318147508