Molecule SMILES: FC1=COC=CC1=N
Rotational constants A, B, C (GHz): 3.36981, 2.2748, 1.35805
Dipole moment mu (Debye): 2.8977
Isotropic polarizability alpha (Bohr^3): 61.14
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 807.0856
Zero-point vibrational energy (Hartree): 0.085184
Internal energy at 0 K (Hartree): -422.640315
Internal energy at 298.15 K (Hartree): -422.634236
Enthalpy at 298.15 K (Hartree): -422.633292
Free energy at 298.15 K (Hartree): -422.67058
Heat capacity at 298.15 K (cal/mol K): 23.19
Atomization energy at 0 K (kcal/mol): -1278.984451237
Atomization energy at 298.15 K (kcal/mol): -1285.835594499
Atomization enthalpy at 298.15 K (kcal/mol): -1292.354157991
Atomization free energy at 298.15 K (kcal/mol): -1197.484209826