Molecule SMILES: NC1=NNC(=N)C(O)=C1
Rotational constants A, B, C (GHz): 3.3221, 1.39656, 0.98438
Dipole moment mu (Debye): 2.2642
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.195
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1122.385
Zero-point vibrational energy (Hartree): 0.115645
Internal energy at 0 K (Hartree): -450.154791
Internal energy at 298.15 K (Hartree): -450.147243
Enthalpy at 298.15 K (Hartree): -450.146298
Free energy at 298.15 K (Hartree): -450.186473
Heat capacity at 298.15 K (cal/mol K): 29.972
Atomization energy at 0 K (kcal/mol): -1484.712649378
Atomization energy at 298.15 K (kcal/mol): -1493.307012642
Atomization enthalpy at 298.15 K (kcal/mol): -1501.603309131
Atomization free energy at 298.15 K (kcal/mol): -1380.847987207