Molecule SMILES: CN=C1NC=C(O)C=N1
Rotational constants A, B, C (GHz): 5.01375, 1.02737, 0.85716
Dipole moment mu (Debye): 3.2577
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.1839
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.1315
Electronic spatial extent r2 (Bohr^2): 1299.7121
Zero-point vibrational energy (Hartree): 0.124583
Internal energy at 0 K (Hartree): -434.090892
Internal energy at 298.15 K (Hartree): -434.082085
Enthalpy at 298.15 K (Hartree): -434.08114
Free energy at 298.15 K (Hartree): -434.125158
Heat capacity at 298.15 K (cal/mol K): 31.293
Atomization energy at 0 K (kcal/mol): -1593.219623131
Atomization energy at 298.15 K (kcal/mol): -1601.913132817
Atomization enthalpy at 298.15 K (kcal/mol): -1610.802425311
Atomization free energy at 298.15 K (kcal/mol): -1484.599070249