Molecule SMILES: CN=c1cc(onc1)F
Rotational constants A, B, C (GHz): 3.93384, 1.1138, 0.8728
Dipole moment mu (Debye): 1.1542
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0675
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1229.0573
Zero-point vibrational energy (Hartree): 0.099208
Internal energy at 0 K (Hartree): -477.936104
Internal energy at 298.15 K (Hartree): -477.928139
Enthalpy at 298.15 K (Hartree): -477.927195
Free energy at 298.15 K (Hartree): -477.969781
Heat capacity at 298.15 K (cal/mol K): 28.392
Atomization energy at 0 K (kcal/mol): -1411.799868632
Atomization energy at 298.15 K (kcal/mol): -1419.244635408
Atomization enthalpy at 298.15 K (kcal/mol): -1426.948563401
Atomization free energy at 298.15 K (kcal/mol): -1316.319981719