Molecule SMILES: CC1=CC(=N)OC(F)=N1
Rotational constants A, B, C (GHz): 2.04415, 1.82909, 0.9711
Dipole moment mu (Debye): 1.2161
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1124.9915
Zero-point vibrational energy (Hartree): 0.10053
Internal energy at 0 K (Hartree): -478.019924
Internal energy at 298.15 K (Hartree): -478.012338
Enthalpy at 298.15 K (Hartree): -478.011394
Free energy at 298.15 K (Hartree): -478.052229
Heat capacity at 298.15 K (cal/mol K): 28.161
Atomization energy at 0 K (kcal/mol): -1464.3976730121
Atomization energy at 298.15 K (kcal/mol): -1472.080265699
Atomization enthalpy at 298.15 K (kcal/mol): -1479.7841936921
Atomization free energy at 298.15 K (kcal/mol): -1368.056843751