Molecule SMILES: c1c(n[nH]c(=O)n1)F
Rotational constants A, B, C (GHz): 5.95655, 1.62023, 1.27376
Dipole moment mu (Debye): 2.7194
Isotropic polarizability alpha (Bohr^3): 51.9
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.1006
HOMO-LUMO gap (Hartree): 0.1639
Electronic spatial extent r2 (Bohr^2): 817.4373
Zero-point vibrational energy (Hartree): 0.061467
Internal energy at 0 K (Hartree): -454.764147
Internal energy at 298.15 K (Hartree): -454.758298
Enthalpy at 298.15 K (Hartree): -454.757354
Free energy at 298.15 K (Hartree): -454.794478
Heat capacity at 298.15 K (cal/mol K): 21.411
Atomization energy at 0 K (kcal/mol): -1059.481803037
Atomization energy at 298.15 K (kcal/mol): -1064.698912863
Atomization enthalpy at 298.15 K (kcal/mol): -1070.031484345
Atomization free energy at 298.15 K (kcal/mol): -990.777725154