Molecule SMILES: c1c(c(coc1=O)F)N
Rotational constants A, B, C (GHz): 3.2017, 1.37148, 0.96043
Dipole moment mu (Debye): 5.4396
Isotropic polarizability alpha (Bohr^3): 65.97
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1094.1306
Zero-point vibrational energy (Hartree): 0.088919
Internal energy at 0 K (Hartree): -497.903955
Internal energy at 298.15 K (Hartree): -497.89641
Enthalpy at 298.15 K (Hartree): -497.895466
Free energy at 298.15 K (Hartree): -497.935884
Heat capacity at 298.15 K (cal/mol K): 28.758
Atomization energy at 0 K (kcal/mol): -1403.8970202861
Atomization energy at 298.15 K (kcal/mol): -1410.716788098
Atomization enthalpy at 298.15 K (kcal/mol): -1417.827720086
Atomization free energy at 298.15 K (kcal/mol): -1314.057811774