Molecule SMILES: c1c(nc(cn1)F)C=O
Rotational constants A, B, C (GHz): 3.02543, 1.34687, 0.93197
Dipole moment mu (Debye): 3.0362
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0999
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 1113.9047
Zero-point vibrational energy (Hartree): 0.077719
Internal energy at 0 K (Hartree): -476.821917
Internal energy at 298.15 K (Hartree): -476.815021
Enthalpy at 298.15 K (Hartree): -476.814077
Free energy at 298.15 K (Hartree): -476.853827
Heat capacity at 298.15 K (cal/mol K): 24.868
Atomization energy at 0 K (kcal/mol): -1340.489118363
Atomization energy at 298.15 K (kcal/mol): -1346.827586772
Atomization enthalpy at 298.15 K (kcal/mol): -1353.345522755
Atomization free energy at 298.15 K (kcal/mol): -1257.271384819