Molecule SMILES: c1c(c(ncn1)F)C=O
Rotational constants A, B, C (GHz): 3.19653, 1.52963, 1.03456
Dipole moment mu (Debye): 2.4949
Isotropic polarizability alpha (Bohr^3): 64.87
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0912
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1024.0092
Zero-point vibrational energy (Hartree): 0.078354
Internal energy at 0 K (Hartree): -476.832233
Internal energy at 298.15 K (Hartree): -476.825361
Enthalpy at 298.15 K (Hartree): -476.824416
Free energy at 298.15 K (Hartree): -476.864049
Heat capacity at 298.15 K (cal/mol K): 24.597
Atomization energy at 0 K (kcal/mol): -1346.962501207
Atomization energy at 298.15 K (kcal/mol): -1353.316029832
Atomization enthalpy at 298.15 K (kcal/mol): -1359.833338306
Atomization free energy at 298.15 K (kcal/mol): -1263.685781817