Molecule SMILES: CNc1ccc(cc1)F
Rotational constants A, B, C (GHz): 4.83486, 0.95075, 0.80031
Dipole moment mu (Debye): 2.9564
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.1915
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1363.2912
Zero-point vibrational energy (Hartree): 0.1369
Internal energy at 0 K (Hartree): -426.035368
Internal energy at 298.15 K (Hartree): -426.02733
Enthalpy at 298.15 K (Hartree): -426.026385
Free energy at 298.15 K (Hartree): -426.06795
Heat capacity at 298.15 K (cal/mol K): 30.861
Atomization energy at 0 K (kcal/mol): -1759.026326201
Atomization energy at 298.15 K (kcal/mol): -1769.0921980701
Atomization enthalpy at 298.15 K (kcal/mol): -1778.574486569
Atomization free energy at 298.15 K (kcal/mol): -1643.367004866