Molecule SMILES: Cc1c(c(ccn1)F)F
Rotational constants A, B, C (GHz): 2.36178, 1.78055, 1.02159
Dipole moment mu (Debye): 0.6094
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1063.3909
Zero-point vibrational energy (Hartree): 0.099875
Internal energy at 0 K (Hartree): -485.995924
Internal energy at 298.15 K (Hartree): -485.98828
Enthalpy at 298.15 K (Hartree): -485.987336
Free energy at 298.15 K (Hartree): -486.028582
Heat capacity at 298.15 K (cal/mol K): 27.998
Atomization energy at 0 K (kcal/mol): -1501.381798454
Atomization energy at 298.15 K (kcal/mol): -1509.0286231281
Atomization enthalpy at 298.15 K (kcal/mol): -1516.7325511211
Atomization free energy at 298.15 K (kcal/mol): -1405.65781054