Molecule SMILES: Cc1cc(cnc1C)F
Rotational constants A, B, C (GHz): 3.02536, 1.30831, 0.92375
Dipole moment mu (Debye): 2.2998
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1215.3618
Zero-point vibrational energy (Hartree): 0.135535
Internal energy at 0 K (Hartree): -426.046574
Internal energy at 298.15 K (Hartree): -426.038335
Enthalpy at 298.15 K (Hartree): -426.037391
Free energy at 298.15 K (Hartree): -426.0793
Heat capacity at 298.15 K (cal/mol K): 31.017
Atomization energy at 0 K (kcal/mol): -1766.0581920551
Atomization energy at 298.15 K (kcal/mol): -1775.9979346151
Atomization enthalpy at 298.15 K (kcal/mol): -1785.4808506231
Atomization free energy at 298.15 K (kcal/mol): -1650.4892320161