Molecule SMILES: Cc1cc(c(nc1)N)F
Rotational constants A, B, C (GHz): 3.10089, 1.33921, 0.94139
Dipole moment mu (Debye): 1.1211
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1190.4955
Zero-point vibrational energy (Hartree): 0.124911
Internal energy at 0 K (Hartree): -442.104922
Internal energy at 298.15 K (Hartree): -442.096788
Enthalpy at 298.15 K (Hartree): -442.095843
Free energy at 298.15 K (Hartree): -442.13758
Heat capacity at 298.15 K (cal/mol K): 30.911
Atomization energy at 0 K (kcal/mol): -1654.067915843
Atomization energy at 298.15 K (kcal/mol): -1663.1843665951
Atomization enthalpy at 298.15 K (kcal/mol): -1672.073659089
Atomization free energy at 298.15 K (kcal/mol): -1544.833659159