Molecule SMILES: Cc1ccc(cc1)F
Rotational constants A, B, C (GHz): 5.54231, 1.42993, 1.14475
Dipole moment mu (Debye): 1.6026
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 986.4204
Zero-point vibrational energy (Hartree): 0.119338
Internal energy at 0 K (Hartree): -370.705172
Internal energy at 298.15 K (Hartree): -370.698123
Enthalpy at 298.15 K (Hartree): -370.697179
Free energy at 298.15 K (Hartree): -370.737726
Heat capacity at 298.15 K (cal/mol K): 26.218
Atomization energy at 0 K (kcal/mol): -1604.6202066431
Atomization energy at 298.15 K (kcal/mol): -1613.5295794251
Atomization enthalpy at 298.15 K (kcal/mol): -1621.827130932
Atomization free energy at 298.15 K (kcal/mol): -1505.0640212661