Molecule SMILES: CC1=CC(F)=COC1=N
Rotational constants A, B, C (GHz): 3.01197, 1.35903, 0.94186
Dipole moment mu (Debye): 1.3182
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 1154.2389
Zero-point vibrational energy (Hartree): 0.111998
Internal energy at 0 K (Hartree): -461.942855
Internal energy at 298.15 K (Hartree): -461.935088
Enthalpy at 298.15 K (Hartree): -461.934144
Free energy at 298.15 K (Hartree): -461.975172
Heat capacity at 298.15 K (cal/mol K): 29.485
Atomization energy at 0 K (kcal/mol): -1564.6403532351
Atomization energy at 298.15 K (kcal/mol): -1573.0985470461
Atomization enthalpy at 298.15 K (kcal/mol): -1581.3954710441
Atomization free energy at 298.15 K (kcal/mol): -1461.929680115