Molecule SMILES: c1c(c(n[nH]c1=O)F)N
Rotational constants A, B, C (GHz): 3.23104, 1.39342, 0.97396
Dipole moment mu (Debye): 4.1538
Isotropic polarizability alpha (Bohr^3): 65.49
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1082.4211
Zero-point vibrational energy (Hartree): 0.090326
Internal energy at 0 K (Hartree): -494.073056
Internal energy at 298.15 K (Hartree): -494.065663
Enthalpy at 298.15 K (Hartree): -494.064719
Free energy at 298.15 K (Hartree): -494.104794
Heat capacity at 298.15 K (cal/mol K): 28.441
Atomization energy at 0 K (kcal/mol): -1349.134309856
Atomization energy at 298.15 K (kcal/mol): -1356.048831527
Atomization enthalpy at 298.15 K (kcal/mol): -1363.1597635151
Atomization free energy at 298.15 K (kcal/mol): -1258.815056959