Molecule SMILES: Cc1cc(c(nc1)F)F
Rotational constants A, B, C (GHz): 3.10444, 1.32755, 0.93529
Dipole moment mu (Debye): 3.4838
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1150.7676
Zero-point vibrational energy (Hartree): 0.100092
Internal energy at 0 K (Hartree): -486.000483
Internal energy at 298.15 K (Hartree): -485.99291
Enthalpy at 298.15 K (Hartree): -485.991966
Free energy at 298.15 K (Hartree): -486.03302
Heat capacity at 298.15 K (cal/mol K): 27.861
Atomization energy at 0 K (kcal/mol): -1504.242611985
Atomization energy at 298.15 K (kcal/mol): -1511.9339897981
Atomization enthalpy at 298.15 K (kcal/mol): -1519.6379177911
Atomization free energy at 298.15 K (kcal/mol): -1408.4426954821