Molecule SMILES: c1coc(c(c1=O)N)F
Rotational constants A, B, C (GHz): 2.407, 1.8482, 1.04673
Dipole moment mu (Debye): 2.4893
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 1019.8529
Zero-point vibrational energy (Hartree): 0.089697
Internal energy at 0 K (Hartree): -497.890255
Internal energy at 298.15 K (Hartree): -497.882945
Enthalpy at 298.15 K (Hartree): -497.882001
Free energy at 298.15 K (Hartree): -497.921932
Heat capacity at 298.15 K (cal/mol K): 27.895
Atomization energy at 0 K (kcal/mol): -1395.3001469861
Atomization energy at 298.15 K (kcal/mol): -1402.267379413
Atomization enthalpy at 298.15 K (kcal/mol): -1409.378311401
Atomization free energy at 298.15 K (kcal/mol): -1305.302806206