Molecule SMILES: CC1=C(F)C(=N)OC=N1
Rotational constants A, B, C (GHz): 2.40145, 1.85722, 1.0541
Dipole moment mu (Debye): 2.3394
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 1049.7955
Zero-point vibrational energy (Hartree): 0.100415
Internal energy at 0 K (Hartree): -478.003799
Internal energy at 298.15 K (Hartree): -477.996065
Enthalpy at 298.15 K (Hartree): -477.995121
Free energy at 298.15 K (Hartree): -478.036268
Heat capacity at 298.15 K (cal/mol K): 28.389
Atomization energy at 0 K (kcal/mol): -1454.279090387
Atomization energy at 298.15 K (kcal/mol): -1461.868811742
Atomization enthalpy at 298.15 K (kcal/mol): -1469.572739735
Atomization free energy at 298.15 K (kcal/mol): -1358.0411726021