Molecule SMILES: NC1=CON=C(F)C1=N
Rotational constants A, B, C (GHz): 2.45727, 1.81413, 1.04459
Dipole moment mu (Debye): 2.8658
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.158
Electronic spatial extent r2 (Bohr^2): 1024.12
Zero-point vibrational energy (Hartree): 0.089552
Internal energy at 0 K (Hartree): -494.00051
Internal energy at 298.15 K (Hartree): -493.993182
Enthalpy at 298.15 K (Hartree): -493.992238
Free energy at 298.15 K (Hartree): -494.032205
Heat capacity at 298.15 K (cal/mol K): 28.236
Atomization energy at 0 K (kcal/mol): -1303.611041942
Atomization energy at 298.15 K (kcal/mol): -1310.566351698
Atomization enthalpy at 298.15 K (kcal/mol): -1317.677283686
Atomization free energy at 298.15 K (kcal/mol): -1213.264806158