Molecule SMILES: c1c(c(ncn1)F)C#N
Rotational constants A, B, C (GHz): 3.05034, 1.56682, 1.03512
Dipole moment mu (Debye): 2.674
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.2959
LUMO energy (Hartree): -0.0889
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1010.6829
Zero-point vibrational energy (Hartree): 0.067747
Internal energy at 0 K (Hartree): -455.758965
Internal energy at 298.15 K (Hartree): -455.752353
Enthalpy at 298.15 K (Hartree): -455.751409
Free energy at 298.15 K (Hartree): -455.790413
Heat capacity at 298.15 K (cal/mol K): 23.851
Atomization energy at 0 K (kcal/mol): -1289.057853214
Atomization energy at 298.15 K (kcal/mol): -1294.6859814351
Atomization enthalpy at 298.15 K (kcal/mol): -1300.610921413
Atomization free energy at 298.15 K (kcal/mol): -1212.183608151