Molecule SMILES: c1cc(cnc1)F
Rotational constants A, B, C (GHz): 5.86549, 2.64196, 1.82151
Dipole moment mu (Debye): 1.9081
Isotropic polarizability alpha (Bohr^3): 54.15
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 619.2353
Zero-point vibrational energy (Hartree): 0.080595
Internal energy at 0 K (Hartree): -347.456674
Internal energy at 298.15 K (Hartree): -347.451683
Enthalpy at 298.15 K (Hartree): -347.450738
Free energy at 298.15 K (Hartree): -347.48542
Heat capacity at 298.15 K (cal/mol K): 18.976
Atomization energy at 0 K (kcal/mol): -1204.271974679
Atomization energy at 298.15 K (kcal/mol): -1210.917294989
Atomization enthalpy at 298.15 K (kcal/mol): -1216.842862476
Atomization free energy at 298.15 K (kcal/mol): -1131.201689174