Molecule SMILES: c1c(c(ncn1)C#N)F
Rotational constants A, B, C (GHz): 3.05412, 1.56459, 1.03459
Dipole moment mu (Debye): 3.3778
Isotropic polarizability alpha (Bohr^3): 66.29
HOMO energy (Hartree): -0.288
LUMO energy (Hartree): -0.0992
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1011.6183
Zero-point vibrational energy (Hartree): 0.067263
Internal energy at 0 K (Hartree): -455.743373
Internal energy at 298.15 K (Hartree): -455.73672
Enthalpy at 298.15 K (Hartree): -455.735776
Free energy at 298.15 K (Hartree): -455.774836
Heat capacity at 298.15 K (cal/mol K): 24.081
Atomization energy at 0 K (kcal/mol): -1279.273732886
Atomization energy at 298.15 K (kcal/mol): -1284.876133238
Atomization enthalpy at 298.15 K (kcal/mol): -1290.801073216
Atomization free energy at 298.15 K (kcal/mol): -1202.408900458