Molecule SMILES: Cc1cc(ncc1F)C
Rotational constants A, B, C (GHz): 3.07812, 1.3092, 0.92905
Dipole moment mu (Debye): 2.1534
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1223.7663
Zero-point vibrational energy (Hartree): 0.135243
Internal energy at 0 K (Hartree): -426.049213
Internal energy at 298.15 K (Hartree): -426.040586
Enthalpy at 298.15 K (Hartree): -426.039642
Free energy at 298.15 K (Hartree): -426.083369
Heat capacity at 298.15 K (cal/mol K): 31.166
Atomization energy at 0 K (kcal/mol): -1767.714188306
Atomization energy at 298.15 K (kcal/mol): -1777.4104573741
Atomization enthalpy at 298.15 K (kcal/mol): -1786.8933733821
Atomization free energy at 298.15 K (kcal/mol): -1653.042566137