Molecule SMILES: c1c(c(=O)[nH]c(=O)[nH]1)F
Rotational constants A, B, C (GHz): 3.20908, 1.4042, 0.97679
Dipole moment mu (Debye): 3.7995
Isotropic polarizability alpha (Bohr^3): 59.94
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1059.695
Zero-point vibrational energy (Hartree): 0.079008
Internal energy at 0 K (Hartree): -513.996136
Internal energy at 298.15 K (Hartree): -513.989108
Enthalpy at 298.15 K (Hartree): -513.988164
Free energy at 298.15 K (Hartree): -514.02785
Heat capacity at 298.15 K (cal/mol K): 26.3
Atomization energy at 0 K (kcal/mol): -1313.137256071
Atomization energy at 298.15 K (kcal/mol): -1319.392265783
Atomization enthalpy at 298.15 K (kcal/mol): -1325.910201766
Atomization free energy at 298.15 K (kcal/mol): -1229.540507091