Molecule SMILES: c1c(=O)cc(oc1N)F
Rotational constants A, B, C (GHz): 2.01706, 1.80601, 0.95354
Dipole moment mu (Debye): 5.1597
Isotropic polarizability alpha (Bohr^3): 64.95
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1104.8035
Zero-point vibrational energy (Hartree): 0.089229
Internal energy at 0 K (Hartree): -497.898622
Internal energy at 298.15 K (Hartree): -497.891214
Enthalpy at 298.15 K (Hartree): -497.89027
Free energy at 298.15 K (Hartree): -497.930522
Heat capacity at 298.15 K (cal/mol K): 28.198
Atomization energy at 0 K (kcal/mol): -1400.5505147891
Atomization energy at 298.15 K (kcal/mol): -1407.456251334
Atomization enthalpy at 298.15 K (kcal/mol): -1414.567183322
Atomization free energy at 298.15 K (kcal/mol): -1310.693108516