Molecule SMILES: c1c(c(oc(=O)n1)F)N
Rotational constants A, B, C (GHz): 3.129, 1.45706, 0.99657
Dipole moment mu (Debye): 5.6024
Isotropic polarizability alpha (Bohr^3): 62.25
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0778
HOMO-LUMO gap (Hartree): 0.1559
Electronic spatial extent r2 (Bohr^2): 1056.9812
Zero-point vibrational energy (Hartree): 0.076648
Internal energy at 0 K (Hartree): -513.950215
Internal energy at 298.15 K (Hartree): -513.942579
Enthalpy at 298.15 K (Hartree): -513.941635
Free energy at 298.15 K (Hartree): -513.982723
Heat capacity at 298.15 K (cal/mol K): 27.577
Atomization energy at 0 K (kcal/mol): -1284.321415282
Atomization energy at 298.15 K (kcal/mol): -1290.194899522
Atomization enthalpy at 298.15 K (kcal/mol): -1296.712835505
Atomization free energy at 298.15 K (kcal/mol): -1201.222908448