Molecule SMILES: c1cncc(c1F)CO
Rotational constants A, B, C (GHz): 2.4845, 1.52353, 0.94998
Dipole moment mu (Debye): 2.5649
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1144.0806
Zero-point vibrational energy (Hartree): 0.113224
Internal energy at 0 K (Hartree): -461.960719
Internal energy at 298.15 K (Hartree): -461.952886
Enthalpy at 298.15 K (Hartree): -461.951942
Free energy at 298.15 K (Hartree): -461.993892
Heat capacity at 298.15 K (cal/mol K): 28.554
Atomization energy at 0 K (kcal/mol): -1575.850174011
Atomization energy at 298.15 K (kcal/mol): -1584.2669522281
Atomization enthalpy at 298.15 K (kcal/mol): -1592.563876226
Atomization free energy at 298.15 K (kcal/mol): -1473.676648595