Molecule SMILES: c1c(c(c[nH]c1=O)F)N
Rotational constants A, B, C (GHz): 3.18101, 1.34968, 0.94809
Dipole moment mu (Debye): 3.9605
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1119.5329
Zero-point vibrational energy (Hartree): 0.10216
Internal energy at 0 K (Hartree): -478.03865
Internal energy at 298.15 K (Hartree): -478.031118
Enthalpy at 298.15 K (Hartree): -478.030173
Free energy at 298.15 K (Hartree): -478.070436
Heat capacity at 298.15 K (cal/mol K): 29.437
Atomization energy at 0 K (kcal/mol): -1476.1484065461
Atomization energy at 298.15 K (kcal/mol): -1483.864884719
Atomization enthalpy at 298.15 K (kcal/mol): -1491.568185203
Atomization free energy at 298.15 K (kcal/mol): -1379.481900114