Molecule SMILES: CC1=CC(=N)ON=C1F
Rotational constants A, B, C (GHz): 3.08941, 1.40666, 0.97235
Dipole moment mu (Debye): 3.2019
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0764
HOMO-LUMO gap (Hartree): 0.1662
Electronic spatial extent r2 (Bohr^2): 1118.7144
Zero-point vibrational energy (Hartree): 0.099526
Internal energy at 0 K (Hartree): -477.958279
Internal energy at 298.15 K (Hartree): -477.950509
Enthalpy at 298.15 K (Hartree): -477.949565
Free energy at 298.15 K (Hartree): -477.990793
Heat capacity at 298.15 K (cal/mol K): 28.795
Atomization energy at 0 K (kcal/mol): -1425.714880707
Atomization energy at 298.15 K (kcal/mol): -1433.282011738
Atomization enthalpy at 298.15 K (kcal/mol): -1440.9859397311
Atomization free energy at 298.15 K (kcal/mol): -1329.505200827