Molecule SMILES: NC1=NC(O)=CC(=N)O1
Rotational constants A, B, C (GHz): 2.10143, 1.88426, 0.99372
Dipole moment mu (Debye): 5.3596
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1098.6036
Zero-point vibrational energy (Hartree): 0.102333
Internal energy at 0 K (Hartree): -470.06621
Internal energy at 298.15 K (Hartree): -470.05848
Enthalpy at 298.15 K (Hartree): -470.057535
Free energy at 298.15 K (Hartree): -470.098272
Heat capacity at 298.15 K (cal/mol K): 29.793
Atomization energy at 0 K (kcal/mol): -1441.398213144
Atomization energy at 298.15 K (kcal/mol): -1448.989817026
Atomization enthalpy at 298.15 K (kcal/mol): -1456.69311751
Atomization free energy at 298.15 K (kcal/mol): -1344.509568526