Molecule SMILES: c1cc(ccc1F)F
Rotational constants A, B, C (GHz): 5.67875, 1.42772, 1.14089
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 59.16
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 905.9268
Zero-point vibrational energy (Hartree): 0.084008
Internal energy at 0 K (Hartree): -430.656668
Internal energy at 298.15 K (Hartree): -430.650749
Enthalpy at 298.15 K (Hartree): -430.649804
Free energy at 298.15 K (Hartree): -430.686779
Heat capacity at 298.15 K (cal/mol K): 23.041
Atomization energy at 0 K (kcal/mol): -1341.2904473561
Atomization energy at 298.15 K (kcal/mol): -1348.2426195671
Atomization enthalpy at 298.15 K (kcal/mol): -1354.76055555
Atomization free energy at 298.15 K (kcal/mol): -1260.0889002291