Molecule SMILES: NC1=CNC(=N)C(F)=N1
Rotational constants A, B, C (GHz): 3.07544, 1.4394, 0.9816
Dipole moment mu (Debye): 3.8652
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.1834
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1361
Electronic spatial extent r2 (Bohr^2): 1103.5548
Zero-point vibrational energy (Hartree): 0.10244
Internal energy at 0 K (Hartree): -474.184704
Internal energy at 298.15 K (Hartree): -474.177023
Enthalpy at 298.15 K (Hartree): -474.176079
Free energy at 298.15 K (Hartree): -474.216819
Heat capacity at 298.15 K (cal/mol K): 29.431
Atomization energy at 0 K (kcal/mol): -1406.923496193
Atomization energy at 298.15 K (kcal/mol): -1414.545848016
Atomization enthalpy at 298.15 K (kcal/mol): -1422.249776009
Atomization free energy at 298.15 K (kcal/mol): -1310.103250056