Molecule SMILES: c1c(c[nH]c(=O)c1N)F
Rotational constants A, B, C (GHz): 3.18412, 1.33937, 0.94336
Dipole moment mu (Debye): 1.3638
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.191
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.1651
Electronic spatial extent r2 (Bohr^2): 1119.8259
Zero-point vibrational energy (Hartree): 0.102372
Internal energy at 0 K (Hartree): -478.039748
Internal energy at 298.15 K (Hartree): -478.032352
Enthalpy at 298.15 K (Hartree): -478.031408
Free energy at 298.15 K (Hartree): -478.071374
Heat capacity at 298.15 K (cal/mol K): 29.151
Atomization energy at 0 K (kcal/mol): -1476.837411428
Atomization energy at 298.15 K (kcal/mol): -1484.6392308251
Atomization enthalpy at 298.15 K (kcal/mol): -1492.343158818
Atomization free energy at 298.15 K (kcal/mol): -1380.070503556