Molecule SMILES: Cc1ccnc(c1F)C
Rotational constants A, B, C (GHz): 2.32766, 1.78414, 1.02271
Dipole moment mu (Debye): 1.8443
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1133.6751
Zero-point vibrational energy (Hartree): 0.135271
Internal energy at 0 K (Hartree): -426.050767
Internal energy at 298.15 K (Hartree): -426.04212
Enthalpy at 298.15 K (Hartree): -426.041176
Free energy at 298.15 K (Hartree): -426.084876
Heat capacity at 298.15 K (cal/mol K): 31.149
Atomization energy at 0 K (kcal/mol): -1768.6893372921
Atomization energy at 298.15 K (kcal/mol): -1778.3730561801
Atomization enthalpy at 298.15 K (kcal/mol): -1787.855972188
Atomization free energy at 298.15 K (kcal/mol): -1653.9882222001