Molecule SMILES: CC1=CC(F)=CC(=N)O1
Rotational constants A, B, C (GHz): 2.03656, 1.71377, 0.93603
Dipole moment mu (Debye): 3.7555
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.1718
Electronic spatial extent r2 (Bohr^2): 1167.5409
Zero-point vibrational energy (Hartree): 0.111759
Internal energy at 0 K (Hartree): -461.955588
Internal energy at 298.15 K (Hartree): -461.94775
Enthalpy at 298.15 K (Hartree): -461.946806
Free energy at 298.15 K (Hartree): -461.988064
Heat capacity at 298.15 K (cal/mol K): 29.576
Atomization energy at 0 K (kcal/mol): -1572.6304253321
Atomization energy at 298.15 K (kcal/mol): -1581.0440660041
Atomization enthalpy at 298.15 K (kcal/mol): -1589.340990002
Atomization free energy at 298.15 K (kcal/mol): -1470.0195261431