Molecule SMILES: c1coc(=O)c(c1N)F
Rotational constants A, B, C (GHz): 2.36962, 1.88097, 1.04921
Dipole moment mu (Debye): 6.3968
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 1024.9105
Zero-point vibrational energy (Hartree): 0.089206
Internal energy at 0 K (Hartree): -497.903137
Internal energy at 298.15 K (Hartree): -497.895668
Enthalpy at 298.15 K (Hartree): -497.894723
Free energy at 298.15 K (Hartree): -497.934962
Heat capacity at 298.15 K (cal/mol K): 28.459
Atomization energy at 0 K (kcal/mol): -1403.3837179241
Atomization energy at 298.15 K (kcal/mol): -1410.25117642
Atomization enthalpy at 298.15 K (kcal/mol): -1417.361480899
Atomization free energy at 298.15 K (kcal/mol): -1313.479248476