Molecule SMILES: c1cnc(cc1C#N)F
Rotational constants A, B, C (GHz): 3.62622, 1.18969, 0.8958
Dipole moment mu (Debye): 1.6995
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2866
LUMO energy (Hartree): -0.0832
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1147.3865
Zero-point vibrational energy (Hartree): 0.07926
Internal energy at 0 K (Hartree): -439.709742
Internal energy at 298.15 K (Hartree): -439.703034
Enthalpy at 298.15 K (Hartree): -439.702089
Free energy at 298.15 K (Hartree): -439.741229
Heat capacity at 298.15 K (cal/mol K): 24.945
Atomization energy at 0 K (kcal/mol): -1406.7741490511
Atomization energy at 298.15 K (kcal/mol): -1413.2312166611
Atomization enthalpy at 298.15 K (kcal/mol): -1419.748525135
Atomization free energy at 298.15 K (kcal/mol): -1323.547002872