Molecule SMILES: CC1=CNC(F)=NC1=N
Rotational constants A, B, C (GHz): 3.23859, 1.36152, 0.96417
Dipole moment mu (Debye): 5.0464
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1135.3374
Zero-point vibrational energy (Hartree): 0.113688
Internal energy at 0 K (Hartree): -458.143877
Internal energy at 298.15 K (Hartree): -458.13606
Enthalpy at 298.15 K (Hartree): -458.135116
Free energy at 298.15 K (Hartree): -458.176223
Heat capacity at 298.15 K (cal/mol K): 29.438
Atomization energy at 0 K (kcal/mol): -1529.908357594
Atomization energy at 298.15 K (kcal/mol): -1538.334548446
Atomization enthalpy at 298.15 K (kcal/mol): -1546.631472444
Atomization free energy at 298.15 K (kcal/mol): -1426.855692069