Molecule SMILES: CNc1ccccc1F
Rotational constants A, B, C (GHz): 2.52666, 1.51112, 0.95372
Dipole moment mu (Debye): 1.557
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.1944
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1190.3377
Zero-point vibrational energy (Hartree): 0.137046
Internal energy at 0 K (Hartree): -426.037247
Internal energy at 298.15 K (Hartree): -426.029197
Enthalpy at 298.15 K (Hartree): -426.028252
Free energy at 298.15 K (Hartree): -426.069811
Heat capacity at 298.15 K (cal/mol K): 30.847
Atomization energy at 0 K (kcal/mol): -1760.205415612
Atomization energy at 298.15 K (kcal/mol): -1770.2637573731
Atomization enthalpy at 298.15 K (kcal/mol): -1779.746045872
Atomization free energy at 298.15 K (kcal/mol): -1644.5347991151