Molecule SMILES: c1c(c(c(=O)[nH]n1)F)N
Rotational constants A, B, C (GHz): 2.3466, 1.89523, 1.04924
Dipole moment mu (Debye): 4.817
Isotropic polarizability alpha (Bohr^3): 65.92
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1022.451
Zero-point vibrational energy (Hartree): 0.090575
Internal energy at 0 K (Hartree): -494.064566
Internal energy at 298.15 K (Hartree): -494.057157
Enthalpy at 298.15 K (Hartree): -494.056213
Free energy at 298.15 K (Hartree): -494.096322
Heat capacity at 298.15 K (cal/mol K): 28.17
Atomization energy at 0 K (kcal/mol): -1343.8067584461
Atomization energy at 298.15 K (kcal/mol): -1350.711239973
Atomization enthalpy at 298.15 K (kcal/mol): -1357.822171961
Atomization free energy at 298.15 K (kcal/mol): -1253.498800711