Molecule SMILES: Cc1ccncc1F
Rotational constants A, B, C (GHz): 3.32962, 2.2086, 1.33876
Dipole moment mu (Debye): 2.3412
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 855.2033
Zero-point vibrational energy (Hartree): 0.108144
Internal energy at 0 K (Hartree): -386.752809
Internal energy at 298.15 K (Hartree): -386.746076
Enthalpy at 298.15 K (Hartree): -386.745132
Free energy at 298.15 K (Hartree): -386.783901
Heat capacity at 298.15 K (cal/mol K): 24.968
Atomization energy at 0 K (kcal/mol): -1485.9086815321
Atomization energy at 298.15 K (kcal/mol): -1494.1271669051
Atomization enthalpy at 298.15 K (kcal/mol): -1501.831722407
Atomization free energy at 298.15 K (kcal/mol): -1391.8124519641