Molecule SMILES: Cc1cnccc1F
Rotational constants A, B, C (GHz): 3.31435, 2.21519, 1.33872
Dipole moment mu (Debye): 1.2461
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 854.7008
Zero-point vibrational energy (Hartree): 0.108266
Internal energy at 0 K (Hartree): -386.754998
Internal energy at 298.15 K (Hartree): -386.748303
Enthalpy at 298.15 K (Hartree): -386.747358
Free energy at 298.15 K (Hartree): -386.785961
Heat capacity at 298.15 K (cal/mol K): 24.918
Atomization energy at 0 K (kcal/mol): -1487.282298733
Atomization energy at 298.15 K (kcal/mol): -1495.5246294481
Atomization enthalpy at 298.15 K (kcal/mol): -1503.228557441
Atomization free energy at 298.15 K (kcal/mol): -1393.105120504