Molecule SMILES: NC1=CC(=N)C(O)=NN1
Rotational constants A, B, C (GHz): 3.22637, 1.39802, 0.97732
Dipole moment mu (Debye): 5.0204
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1129.1617
Zero-point vibrational energy (Hartree): 0.115387
Internal energy at 0 K (Hartree): -450.140635
Internal energy at 298.15 K (Hartree): -450.132776
Enthalpy at 298.15 K (Hartree): -450.131832
Free energy at 298.15 K (Hartree): -450.172659
Heat capacity at 298.15 K (cal/mol K): 30.738
Atomization energy at 0 K (kcal/mol): -1475.829631974
Atomization energy at 298.15 K (kcal/mol): -1484.228839939
Atomization enthalpy at 298.15 K (kcal/mol): -1492.525763937
Atomization free energy at 298.15 K (kcal/mol): -1372.179577881