Molecule SMILES: Cc1cccnc1F
Rotational constants A, B, C (GHz): 3.3207, 2.27528, 1.36148
Dipole moment mu (Debye): 2.9467
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 847.1832
Zero-point vibrational energy (Hartree): 0.108319
Internal energy at 0 K (Hartree): -386.762025
Internal energy at 298.15 K (Hartree): -386.755372
Enthalpy at 298.15 K (Hartree): -386.754428
Free energy at 298.15 K (Hartree): -386.792938
Heat capacity at 298.15 K (cal/mol K): 24.858
Atomization energy at 0 K (kcal/mol): -1491.691804476
Atomization energy at 298.15 K (kcal/mol): -1499.9604905691
Atomization enthalpy at 298.15 K (kcal/mol): -1507.665046071
Atomization free energy at 298.15 K (kcal/mol): -1397.4832507971