Molecule SMILES: Cc1cc(c(cn1)C)F
Rotational constants A, B, C (GHz): 3.09699, 1.31208, 0.93223
Dipole moment mu (Debye): 0.7524
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1226.8428
Zero-point vibrational energy (Hartree): 0.135355
Internal energy at 0 K (Hartree): -426.052023
Internal energy at 298.15 K (Hartree): -426.04343
Enthalpy at 298.15 K (Hartree): -426.042486
Free energy at 298.15 K (Hartree): -426.086013
Heat capacity at 298.15 K (cal/mol K): 31.116
Atomization energy at 0 K (kcal/mol): -1769.4774885961
Atomization energy at 298.15 K (kcal/mol): -1779.1950929701
Atomization enthalpy at 298.15 K (kcal/mol): -1788.678008978
Atomization free energy at 298.15 K (kcal/mol): -1654.701699933