Molecule SMILES: Cc1cc(c(nc1)F)N
Rotational constants A, B, C (GHz): 3.16483, 1.32868, 0.94204
Dipole moment mu (Debye): 3.6048
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1186.5245
Zero-point vibrational energy (Hartree): 0.124887
Internal energy at 0 K (Hartree): -442.105706
Internal energy at 298.15 K (Hartree): -442.097536
Enthalpy at 298.15 K (Hartree): -442.096591
Free energy at 298.15 K (Hartree): -442.138563
Heat capacity at 298.15 K (cal/mol K): 30.873
Atomization energy at 0 K (kcal/mol): -1654.559882899
Atomization energy at 298.15 K (kcal/mol): -1663.6537433271
Atomization enthalpy at 298.15 K (kcal/mol): -1672.543035821
Atomization free energy at 298.15 K (kcal/mol): -1545.450500506