Molecule SMILES: NC1=CC=C(F)C(=N)O1
Rotational constants A, B, C (GHz): 3.16992, 1.39728, 0.97058
Dipole moment mu (Debye): 5.489
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.1616
Electronic spatial extent r2 (Bohr^2): 1108.594
Zero-point vibrational energy (Hartree): 0.100958
Internal energy at 0 K (Hartree): -478.000542
Internal energy at 298.15 K (Hartree): -477.992894
Enthalpy at 298.15 K (Hartree): -477.99195
Free energy at 298.15 K (Hartree): -478.032588
Heat capacity at 298.15 K (cal/mol K): 29.501
Atomization energy at 0 K (kcal/mol): -1452.235293574
Atomization energy at 298.15 K (kcal/mol): -1459.878980703
Atomization enthalpy at 298.15 K (kcal/mol): -1467.582908696
Atomization free energy at 298.15 K (kcal/mol): -1355.731939482