Molecule SMILES: c1c[nH]c(=O)c(c1N)F
Rotational constants A, B, C (GHz): 2.33768, 1.86783, 1.03908
Dipole moment mu (Debye): 5.5683
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1046.8324
Zero-point vibrational energy (Hartree): 0.10239
Internal energy at 0 K (Hartree): -478.038587
Internal energy at 298.15 K (Hartree): -478.031067
Enthalpy at 298.15 K (Hartree): -478.030123
Free energy at 298.15 K (Hartree): -478.070339
Heat capacity at 298.15 K (cal/mol K): 29.225
Atomization energy at 0 K (kcal/mol): -1476.108873479
Atomization energy at 298.15 K (kcal/mol): -1483.83288176
Atomization enthalpy at 298.15 K (kcal/mol): -1491.536809753
Atomization free energy at 298.15 K (kcal/mol): -1379.421031741