Molecule SMILES: c1c(c(=O)c(co1)F)F
Rotational constants A, B, C (GHz): 2.4278, 1.74107, 1.01394
Dipole moment mu (Debye): 4.5851
Isotropic polarizability alpha (Bohr^3): 57.1
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1004.2561
Zero-point vibrational energy (Hartree): 0.064657
Internal energy at 0 K (Hartree): -541.769498
Internal energy at 298.15 K (Hartree): -541.762679
Enthalpy at 298.15 K (Hartree): -541.761735
Free energy at 298.15 K (Hartree): -541.801047
Heat capacity at 298.15 K (cal/mol K): 25.252
Atomization energy at 0 K (kcal/mol): -1235.2351512661
Atomization energy at 298.15 K (kcal/mol): -1240.7333851241
Atomization enthalpy at 298.15 K (kcal/mol): -1246.6583251021
Atomization free energy at 298.15 K (kcal/mol): -1158.6677581041