Molecule SMILES: c1cc(c(nc1)C#N)F
Rotational constants A, B, C (GHz): 2.9847, 1.56484, 1.02661
Dipole moment mu (Debye): 5.8897
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): -0.0759
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1036.4383
Zero-point vibrational energy (Hartree): 0.079092
Internal energy at 0 K (Hartree): -439.699047
Internal energy at 298.15 K (Hartree): -439.692306
Enthalpy at 298.15 K (Hartree): -439.691361
Free energy at 298.15 K (Hartree): -439.730498
Heat capacity at 298.15 K (cal/mol K): 25.028
Atomization energy at 0 K (kcal/mol): -1400.062940296
Atomization energy at 298.15 K (kcal/mol): -1406.499300109
Atomization enthalpy at 298.15 K (kcal/mol): -1413.016608583
Atomization free energy at 298.15 K (kcal/mol): -1316.8132037931