Molecule SMILES: Cc1c(cccc1F)F
Rotational constants A, B, C (GHz): 2.27657, 1.74681, 0.99447
Dipole moment mu (Debye): 0.7636
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1088.9165
Zero-point vibrational energy (Hartree): 0.111582
Internal energy at 0 K (Hartree): -469.953164
Internal energy at 298.15 K (Hartree): -469.945372
Enthalpy at 298.15 K (Hartree): -469.944428
Free energy at 298.15 K (Hartree): -469.986224
Heat capacity at 298.15 K (cal/mol K): 29.043
Atomization energy at 0 K (kcal/mol): -1623.1536849581
Atomization energy at 298.15 K (kcal/mol): -1631.5968185531
Atomization enthalpy at 298.15 K (kcal/mol): -1639.893742551
Atomization free energy at 298.15 K (kcal/mol): -1521.3045816951