Molecule SMILES: CN1C=CC(=N)C(O)=N1
Rotational constants A, B, C (GHz): 3.12177, 1.44764, 0.99521
Dipole moment mu (Debye): 5.0428
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1142.4589
Zero-point vibrational energy (Hartree): 0.126041
Internal energy at 0 K (Hartree): -434.08139
Internal energy at 298.15 K (Hartree): -434.07323
Enthalpy at 298.15 K (Hartree): -434.072286
Free energy at 298.15 K (Hartree): -434.115224
Heat capacity at 298.15 K (cal/mol K): 30.238
Atomization energy at 0 K (kcal/mol): -1587.257032613
Atomization energy at 298.15 K (kcal/mol): -1596.3565406221
Atomization enthalpy at 298.15 K (kcal/mol): -1605.246460625
Atomization free energy at 298.15 K (kcal/mol): -1478.365395843