Molecule SMILES: FC1=C(F)N=CC(=N)O1
Rotational constants A, B, C (GHz): 3.05702, 1.47537, 0.99511
Dipole moment mu (Debye): 1.173
Isotropic polarizability alpha (Bohr^3): 60.57
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0858
HOMO-LUMO gap (Hartree): 0.1496
Electronic spatial extent r2 (Bohr^2): 1031.2093
Zero-point vibrational energy (Hartree): 0.064326
Internal energy at 0 K (Hartree): -537.936423
Internal energy at 298.15 K (Hartree): -537.929545
Enthalpy at 298.15 K (Hartree): -537.928601
Free energy at 298.15 K (Hartree): -537.968133
Heat capacity at 298.15 K (cal/mol K): 25.424
Atomization energy at 0 K (kcal/mol): -1179.106981252
Atomization energy at 298.15 K (kcal/mol): -1184.56756457
Atomization enthalpy at 298.15 K (kcal/mol): -1190.492504548
Atomization free energy at 298.15 K (kcal/mol): -1102.280426873