Molecule SMILES: c1c(c(=O)oc(n1)F)N
Rotational constants A, B, C (GHz): 3.35119, 1.42175, 0.99914
Dipole moment mu (Debye): 3.1369
Isotropic polarizability alpha (Bohr^3): 61.87
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1674
Electronic spatial extent r2 (Bohr^2): 1047.8913
Zero-point vibrational energy (Hartree): 0.077858
Internal energy at 0 K (Hartree): -513.968455
Internal energy at 298.15 K (Hartree): -513.961297
Enthalpy at 298.15 K (Hartree): -513.960353
Free energy at 298.15 K (Hartree): -514.000125
Heat capacity at 298.15 K (cal/mol K): 26.914
Atomization energy at 0 K (kcal/mol): -1295.767179442
Atomization energy at 298.15 K (kcal/mol): -1301.940612984
Atomization enthalpy at 298.15 K (kcal/mol): -1308.4585489671
Atomization free energy at 298.15 K (kcal/mol): -1212.142820066