Molecule SMILES: CC1=C(F)OC=CC1=N
Rotational constants A, B, C (GHz): 2.3302, 1.83629, 1.03347
Dipole moment mu (Debye): 2.5249
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1071.5237
Zero-point vibrational energy (Hartree): 0.112818
Internal energy at 0 K (Hartree): -461.943993
Internal energy at 298.15 K (Hartree): -461.936265
Enthalpy at 298.15 K (Hartree): -461.935321
Free energy at 298.15 K (Hartree): -461.976284
Heat capacity at 298.15 K (cal/mol K): 29.028
Atomization energy at 0 K (kcal/mol): -1565.354458477
Atomization energy at 298.15 K (kcal/mol): -1573.837125139
Atomization enthalpy at 298.15 K (kcal/mol): -1582.134049137
Atomization free energy at 298.15 K (kcal/mol): -1462.627470123