Molecule SMILES: NC1=C(F)C=CC(=N)O1
Rotational constants A, B, C (GHz): 3.06752, 1.4284, 0.97537
Dipole moment mu (Debye): 3.4589
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.19
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.1526
Electronic spatial extent r2 (Bohr^2): 1102.124
Zero-point vibrational energy (Hartree): 0.10079
Internal energy at 0 K (Hartree): -477.998851
Internal energy at 298.15 K (Hartree): -477.99116
Enthalpy at 298.15 K (Hartree): -477.990216
Free energy at 298.15 K (Hartree): -478.030922
Heat capacity at 298.15 K (cal/mol K): 29.637
Atomization energy at 0 K (kcal/mol): -1451.1741758551
Atomization energy at 298.15 K (kcal/mol): -1458.790880097
Atomization enthalpy at 298.15 K (kcal/mol): -1466.49480809
Atomization free energy at 298.15 K (kcal/mol): -1354.686509488