Molecule SMILES: FC1=C(F)C(=N)NC=N1
Rotational constants A, B, C (GHz): 2.40107, 1.86328, 1.04913
Dipole moment mu (Debye): 5.0363
Isotropic polarizability alpha (Bohr^3): 62.7
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 998.6537
Zero-point vibrational energy (Hartree): 0.078126
Internal energy at 0 K (Hartree): -518.082453
Internal energy at 298.15 K (Hartree): -518.075536
Enthalpy at 298.15 K (Hartree): -518.074592
Free energy at 298.15 K (Hartree): -518.113996
Heat capacity at 298.15 K (cal/mol K): 26.021
Atomization energy at 0 K (kcal/mol): -1258.471182027
Atomization energy at 298.15 K (kcal/mol): -1264.7958452381
Atomization enthalpy at 298.15 K (kcal/mol): -1271.3137812211
Atomization free energy at 298.15 K (kcal/mol): -1174.8022695121