Molecule SMILES: NC1=NC=CC(=O)C=N1
Rotational constants A, B, C (GHz): 3.45477, 1.37938, 1.01492
Dipole moment mu (Debye): 4.2084
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0808
HOMO-LUMO gap (Hartree): 0.1486
Electronic spatial extent r2 (Bohr^2): 1093.0254
Zero-point vibrational energy (Hartree): 0.102672
Internal energy at 0 K (Hartree): -432.906782
Internal energy at 298.15 K (Hartree): -432.899203
Enthalpy at 298.15 K (Hartree): -432.898259
Free energy at 298.15 K (Hartree): -432.939238
Heat capacity at 298.15 K (cal/mol K): 28.327
Atomization energy at 0 K (kcal/mol): -1478.031561055
Atomization energy at 298.15 K (kcal/mol): -1485.718546305
Atomization enthalpy at 298.15 K (kcal/mol): -1493.422474298
Atomization free energy at 298.15 K (kcal/mol): -1381.646178655