Molecule SMILES: c1nc(c(c(=O)o1)N)F
Rotational constants A, B, C (GHz): 2.4671, 1.88005, 1.06806
Dipole moment mu (Debye): 1.3618
Isotropic polarizability alpha (Bohr^3): 62.59
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.1662
Electronic spatial extent r2 (Bohr^2): 987.2305
Zero-point vibrational energy (Hartree): 0.077837
Internal energy at 0 K (Hartree): -513.967469
Internal energy at 298.15 K (Hartree): -513.960286
Enthalpy at 298.15 K (Hartree): -513.959341
Free energy at 298.15 K (Hartree): -513.999117
Heat capacity at 298.15 K (cal/mol K): 26.985
Atomization energy at 0 K (kcal/mol): -1295.1484555681
Atomization energy at 298.15 K (kcal/mol): -1301.306201385
Atomization enthalpy at 298.15 K (kcal/mol): -1307.823509859
Atomization free energy at 298.15 K (kcal/mol): -1211.510290994