Molecule SMILES: OC1=C(F)NC=CC1=N
Rotational constants A, B, C (GHz): 2.35521, 1.83441, 1.03122
Dipole moment mu (Debye): 5.6943
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.1881
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1048.7232
Zero-point vibrational energy (Hartree): 0.101244
Internal energy at 0 K (Hartree): -477.9912
Internal energy at 298.15 K (Hartree): -477.983259
Enthalpy at 298.15 K (Hartree): -477.982315
Free energy at 298.15 K (Hartree): -478.023565
Heat capacity at 298.15 K (cal/mol K): 29.815
Atomization energy at 0 K (kcal/mol): -1446.373104496
Atomization energy at 298.15 K (kcal/mol): -1453.832931488
Atomization enthalpy at 298.15 K (kcal/mol): -1461.5368594811
Atomization free energy at 298.15 K (kcal/mol): -1350.069925775