Molecule SMILES: c1c(c(nc(=O)[nH]1)N)F
Rotational constants A, B, C (GHz): 3.211, 1.41531, 0.9824
Dipole moment mu (Debye): 5.026
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1072.7882
Zero-point vibrational energy (Hartree): 0.090166
Internal energy at 0 K (Hartree): -494.100678
Internal energy at 298.15 K (Hartree): -494.092991
Enthalpy at 298.15 K (Hartree): -494.092047
Free energy at 298.15 K (Hartree): -494.132947
Heat capacity at 298.15 K (cal/mol K): 28.628
Atomization energy at 0 K (kcal/mol): -1366.467363454
Atomization energy at 298.15 K (kcal/mol): -1373.197397479
Atomization enthalpy at 298.15 K (kcal/mol): -1380.308329467
Atomization free energy at 298.15 K (kcal/mol): -1276.481317836