Molecule SMILES: c1c(=O)c(c[nH]c1N)F
Rotational constants A, B, C (GHz): 3.18996, 1.33333, 0.94198
Dipole moment mu (Debye): 7.6977
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1132.4644
Zero-point vibrational energy (Hartree): 0.102087
Internal energy at 0 K (Hartree): -478.019446
Internal energy at 298.15 K (Hartree): -478.01178
Enthalpy at 298.15 K (Hartree): -478.010836
Free energy at 298.15 K (Hartree): -478.051421
Heat capacity at 298.15 K (cal/mol K): 29.468
Atomization energy at 0 K (kcal/mol): -1464.0977237101
Atomization energy at 298.15 K (kcal/mol): -1471.730115677
Atomization enthalpy at 298.15 K (kcal/mol): -1479.43404367
Atomization free energy at 298.15 K (kcal/mol): -1367.549816479