Molecule SMILES: c1(=O)c(=O)onc(o1)F
Rotational constants A, B, C (GHz): 3.19434, 1.51533, 1.02778
Dipole moment mu (Debye): 2.2217
Isotropic polarizability alpha (Bohr^3): 48.22
HOMO energy (Hartree): -0.3117
LUMO energy (Hartree): -0.1119
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 978.2228
Zero-point vibrational energy (Hartree): 0.039991
Internal energy at 0 K (Hartree): -569.7173
Internal energy at 298.15 K (Hartree): -569.710475
Enthalpy at 298.15 K (Hartree): -569.709531
Free energy at 298.15 K (Hartree): -569.749429
Heat capacity at 298.15 K (cal/mol K): 23.888
Atomization energy at 0 K (kcal/mol): -1014.1028621931
Atomization energy at 298.15 K (kcal/mol): -1017.818970491
Atomization enthalpy at 298.15 K (kcal/mol): -1022.557918459
Atomization free energy at 298.15 K (kcal/mol): -950.619031681