Molecule SMILES: Cc1cnc(cc1N)F
Rotational constants A, B, C (GHz): 3.14218, 1.3182, 0.93459
Dipole moment mu (Debye): 4.8876
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1178.5318
Zero-point vibrational energy (Hartree): 0.125329
Internal energy at 0 K (Hartree): -442.110132
Internal energy at 298.15 K (Hartree): -442.102237
Enthalpy at 298.15 K (Hartree): -442.101292
Free energy at 298.15 K (Hartree): -442.142217
Heat capacity at 298.15 K (cal/mol K): 30.672
Atomization energy at 0 K (kcal/mol): -1657.337237733
Atomization energy at 298.15 K (kcal/mol): -1666.6036631361
Atomization enthalpy at 298.15 K (kcal/mol): -1675.49295563
Atomization free energy at 298.15 K (kcal/mol): -1547.743418392