Molecule SMILES: c1c(=O)[nH]c(=O)oc1F
Rotational constants A, B, C (GHz): 2.09514, 1.86075, 0.9855
Dipole moment mu (Debye): 1.3259
Isotropic polarizability alpha (Bohr^3): 55.49
HOMO energy (Hartree): -0.2842
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1039.4127
Zero-point vibrational energy (Hartree): 0.066126
Internal energy at 0 K (Hartree): -533.875351
Internal energy at 298.15 K (Hartree): -533.868561
Enthalpy at 298.15 K (Hartree): -533.867617
Free energy at 298.15 K (Hartree): -533.907056
Heat capacity at 298.15 K (cal/mol K): 24.957
Atomization energy at 0 K (kcal/mol): -1249.6145200011
Atomization energy at 298.15 K (kcal/mol): -1255.130324111
Atomization enthalpy at 298.15 K (kcal/mol): -1261.0552640891
Atomization free energy at 298.15 K (kcal/mol): -1172.7496875731