Molecule SMILES: c1c(=O)c(c(on1)N)F
Rotational constants A, B, C (GHz): 2.33414, 1.9141, 1.05227
Dipole moment mu (Debye): 4.564
Isotropic polarizability alpha (Bohr^3): 63.1
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0618
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 1005.8313
Zero-point vibrational energy (Hartree): 0.076431
Internal energy at 0 K (Hartree): -513.893328
Internal energy at 298.15 K (Hartree): -513.885821
Enthalpy at 298.15 K (Hartree): -513.884877
Free energy at 298.15 K (Hartree): -513.925308
Heat capacity at 298.15 K (cal/mol K): 27.905
Atomization energy at 0 K (kcal/mol): -1248.6243107991
Atomization energy at 298.15 K (kcal/mol): -1254.5787437
Atomization enthalpy at 298.15 K (kcal/mol): -1261.096679683
Atomization free energy at 298.15 K (kcal/mol): -1165.194479213