Molecule SMILES: OC1=CNC=C(F)C1=N
Rotational constants A, B, C (GHz): 2.39113, 1.76676, 1.01603
Dipole moment mu (Debye): 6.5835
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1057.5862
Zero-point vibrational energy (Hartree): 0.101597
Internal energy at 0 K (Hartree): -477.989354
Internal energy at 298.15 K (Hartree): -477.981602
Enthalpy at 298.15 K (Hartree): -477.980657
Free energy at 298.15 K (Hartree): -478.021402
Heat capacity at 298.15 K (cal/mol K): 29.698
Atomization energy at 0 K (kcal/mol): -1445.214722882
Atomization energy at 298.15 K (kcal/mol): -1452.7931490751
Atomization enthalpy at 298.15 K (kcal/mol): -1460.496449559
Atomization free energy at 298.15 K (kcal/mol): -1348.712623808