Molecule SMILES: FC1=CN=CNC1=N
Rotational constants A, B, C (GHz): 3.37255, 2.34875, 1.38452
Dipole moment mu (Debye): 1.5653
Isotropic polarizability alpha (Bohr^3): 61.03
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 793.4418
Zero-point vibrational energy (Hartree): 0.086444
Internal energy at 0 K (Hartree): -418.843035
Internal energy at 298.15 K (Hartree): -418.836982
Enthalpy at 298.15 K (Hartree): -418.836038
Free energy at 298.15 K (Hartree): -418.873261
Heat capacity at 298.15 K (cal/mol K): 23.017
Atomization energy at 0 K (kcal/mol): -1245.317965878
Atomization energy at 298.15 K (kcal/mol): -1252.184796865
Atomization enthalpy at 298.15 K (kcal/mol): -1258.703360357
Atomization free energy at 298.15 K (kcal/mol): -1163.43306145