Molecule SMILES: c1c(c(noc1=O)F)F
Rotational constants A, B, C (GHz): 3.15748, 1.41242, 0.97588
Dipole moment mu (Debye): 3.2733
Isotropic polarizability alpha (Bohr^3): 53.31
HOMO energy (Hartree): -0.2861
LUMO energy (Hartree): -0.1004
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1027.0445
Zero-point vibrational energy (Hartree): 0.051733
Internal energy at 0 K (Hartree): -557.800808
Internal energy at 298.15 K (Hartree): -557.794041
Enthalpy at 298.15 K (Hartree): -557.793096
Free energy at 298.15 K (Hartree): -557.832458
Heat capacity at 298.15 K (cal/mol K): 24.691
Atomization energy at 0 K (kcal/mol): -1106.278286712
Atomization energy at 298.15 K (kcal/mol): -1110.9199707851
Atomization enthalpy at 298.15 K (kcal/mol): -1116.2512872491
Atomization free energy at 298.15 K (kcal/mol): -1036.151645926