Molecule SMILES: c1cc(ncc1F)C#N
Rotational constants A, B, C (GHz): 5.83358, 0.99908, 0.853
Dipole moment mu (Debye): 4.603
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): -0.0687
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1194.5742
Zero-point vibrational energy (Hartree): 0.078995
Internal energy at 0 K (Hartree): -439.700463
Internal energy at 298.15 K (Hartree): -439.693718
Enthalpy at 298.15 K (Hartree): -439.692774
Free energy at 298.15 K (Hartree): -439.731942
Heat capacity at 298.15 K (cal/mol K): 25.081
Atomization energy at 0 K (kcal/mol): -1400.95149304
Atomization energy at 298.15 K (kcal/mol): -1407.385342817
Atomization enthalpy at 298.15 K (kcal/mol): -1413.9032788
Atomization free energy at 298.15 K (kcal/mol): -1317.719326789