Molecule SMILES: NC1=C(F)C(=N)C=CO1
Rotational constants A, B, C (GHz): 2.35438, 1.87982, 1.0465
Dipole moment mu (Debye): 4.4066
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1045.1258
Zero-point vibrational energy (Hartree): 0.101732
Internal energy at 0 K (Hartree): -477.987541
Internal energy at 298.15 K (Hartree): -477.979954
Enthalpy at 298.15 K (Hartree): -477.97901
Free energy at 298.15 K (Hartree): -478.019469
Heat capacity at 298.15 K (cal/mol K): 29.095
Atomization energy at 0 K (kcal/mol): -1444.077049065
Atomization energy at 298.15 K (kcal/mol): -1451.7590142431
Atomization enthalpy at 298.15 K (kcal/mol): -1459.462942236
Atomization free energy at 298.15 K (kcal/mol): -1347.499648911