Molecule SMILES: Cc1ccc(nc1F)C
Rotational constants A, B, C (GHz): 3.08607, 1.34938, 0.94985
Dipole moment mu (Debye): 2.6595
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1212.253
Zero-point vibrational energy (Hartree): 0.135479
Internal energy at 0 K (Hartree): -426.059159
Internal energy at 298.15 K (Hartree): -426.050679
Enthalpy at 298.15 K (Hartree): -426.049735
Free energy at 298.15 K (Hartree): -426.092627
Heat capacity at 298.15 K (cal/mol K): 31.042
Atomization energy at 0 K (kcal/mol): -1773.9553928201
Atomization energy at 298.15 K (kcal/mol): -1783.7439057111
Atomization enthalpy at 298.15 K (kcal/mol): -1793.226821719
Atomization free energy at 298.15 K (kcal/mol): -1658.8520444591