Molecule SMILES: CC1=C(F)C=CC(=N)O1
Rotational constants A, B, C (GHz): 2.94938, 1.42551, 0.96679
Dipole moment mu (Debye): 2.259
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1574
Electronic spatial extent r2 (Bohr^2): 1135.1585
Zero-point vibrational energy (Hartree): 0.111704
Internal energy at 0 K (Hartree): -461.946663
Internal energy at 298.15 K (Hartree): -461.938758
Enthalpy at 298.15 K (Hartree): -461.937814
Free energy at 298.15 K (Hartree): -461.979215
Heat capacity at 298.15 K (cal/mol K): 29.636
Atomization energy at 0 K (kcal/mol): -1567.0299075071
Atomization energy at 298.15 K (kcal/mol): -1575.4015050761
Atomization enthalpy at 298.15 K (kcal/mol): -1583.698429074
Atomization free energy at 298.15 K (kcal/mol): -1464.4666990021