Molecule SMILES: FC1=CC=CC(=N)O1
Rotational constants A, B, C (GHz): 3.67664, 2.02946, 1.30765
Dipole moment mu (Debye): 2.5127
Isotropic polarizability alpha (Bohr^3): 62.33
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.1708
Electronic spatial extent r2 (Bohr^2): 835.1142
Zero-point vibrational energy (Hartree): 0.08438
Internal energy at 0 K (Hartree): -422.658546
Internal energy at 298.15 K (Hartree): -422.652396
Enthalpy at 298.15 K (Hartree): -422.651451
Free energy at 298.15 K (Hartree): -422.688968
Heat capacity at 298.15 K (cal/mol K): 23.447
Atomization energy at 0 K (kcal/mol): -1290.4245678161
Atomization energy at 298.15 K (kcal/mol): -1297.2311579391
Atomization enthalpy at 298.15 K (kcal/mol): -1303.749093922
Atomization free energy at 298.15 K (kcal/mol): -1209.0228453181