Molecule SMILES: c1c([nH]c(=O)c(n1)N)F
Rotational constants A, B, C (GHz): 3.25783, 1.39434, 0.97679
Dipole moment mu (Debye): 0.7089
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1076.5818
Zero-point vibrational energy (Hartree): 0.090443
Internal energy at 0 K (Hartree): -494.095393
Internal energy at 298.15 K (Hartree): -494.088043
Enthalpy at 298.15 K (Hartree): -494.087099
Free energy at 298.15 K (Hartree): -494.127068
Heat capacity at 298.15 K (cal/mol K): 28.311
Atomization energy at 0 K (kcal/mol): -1363.150978389
Atomization energy at 298.15 K (kcal/mol): -1370.0924829471
Atomization enthalpy at 298.15 K (kcal/mol): -1377.2034149351
Atomization free energy at 298.15 K (kcal/mol): -1272.792192425