Molecule SMILES: Cc1ccc(nc1C)F
Rotational constants A, B, C (GHz): 3.02158, 1.33824, 0.9382
Dipole moment mu (Debye): 3.1417
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1202.5358
Zero-point vibrational energy (Hartree): 0.135559
Internal energy at 0 K (Hartree): -426.056546
Internal energy at 298.15 K (Hartree): -426.048282
Enthalpy at 298.15 K (Hartree): -426.047338
Free energy at 298.15 K (Hartree): -426.089391
Heat capacity at 298.15 K (cal/mol K): 30.964
Atomization energy at 0 K (kcal/mol): -1772.3157118031
Atomization energy at 298.15 K (kcal/mol): -1782.239766638
Atomization enthalpy at 298.15 K (kcal/mol): -1791.7226826461
Atomization free energy at 298.15 K (kcal/mol): -1656.821425335