Molecule SMILES: Cc1cc(cc(n1)N)F
Rotational constants A, B, C (GHz): 1.94894, 1.72919, 0.92206
Dipole moment mu (Debye): 1.4465
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1199.0168
Zero-point vibrational energy (Hartree): 0.124623
Internal energy at 0 K (Hartree): -442.112038
Internal energy at 298.15 K (Hartree): -442.103858
Enthalpy at 298.15 K (Hartree): -442.102914
Free energy at 298.15 K (Hartree): -442.145048
Heat capacity at 298.15 K (cal/mol K): 31.06
Atomization energy at 0 K (kcal/mol): -1658.533269887
Atomization energy at 298.15 K (kcal/mol): -1667.6208552251
Atomization enthalpy at 298.15 K (kcal/mol): -1676.5107752281
Atomization free energy at 298.15 K (kcal/mol): -1549.519896371