Molecule SMILES: c1([nH]c(=O)nc(n1)F)N
Rotational constants A, B, C (GHz): 2.01721, 1.97845, 0.999
Dipole moment mu (Debye): 7.4589
Isotropic polarizability alpha (Bohr^3): 59.71
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1046.9528
Zero-point vibrational energy (Hartree): 0.079106
Internal energy at 0 K (Hartree): -510.181385
Internal energy at 298.15 K (Hartree): -510.1741
Enthalpy at 298.15 K (Hartree): -510.173155
Free energy at 298.15 K (Hartree): -510.213325
Heat capacity at 298.15 K (cal/mol K): 26.907
Atomization energy at 0 K (kcal/mol): -1268.507560973
Atomization energy at 298.15 K (kcal/mol): -1274.600673363
Atomization enthalpy at 298.15 K (kcal/mol): -1281.117981837
Atomization free energy at 298.15 K (kcal/mol): -1184.692438861