Molecule SMILES: Cc1ccc(nc1F)N
Rotational constants A, B, C (GHz): 3.10898, 1.37296, 0.95866
Dipole moment mu (Debye): 2.86
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1170.9261
Zero-point vibrational energy (Hartree): 0.125022
Internal energy at 0 K (Hartree): -442.116052
Internal energy at 298.15 K (Hartree): -442.107942
Enthalpy at 298.15 K (Hartree): -442.106997
Free energy at 298.15 K (Hartree): -442.148719
Heat capacity at 298.15 K (cal/mol K): 30.815
Atomization energy at 0 K (kcal/mol): -1661.0520910131
Atomization energy at 298.15 K (kcal/mol): -1670.183601981
Atomization enthalpy at 298.15 K (kcal/mol): -1679.072894475
Atomization free energy at 298.15 K (kcal/mol): -1551.8234819101