Molecule SMILES: Cc1c(cccc1F)N
Rotational constants A, B, C (GHz): 2.26648, 1.77292, 1.00191
Dipole moment mu (Debye): 2.4349
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1127.635
Zero-point vibrational energy (Hartree): 0.136652
Internal energy at 0 K (Hartree): -426.050522
Internal energy at 298.15 K (Hartree): -426.0424
Enthalpy at 298.15 K (Hartree): -426.041456
Free energy at 298.15 K (Hartree): -426.082746
Heat capacity at 298.15 K (cal/mol K): 31.889
Atomization energy at 0 K (kcal/mol): -1768.5355975871
Atomization energy at 298.15 K (kcal/mol): -1778.5487587001
Atomization enthalpy at 298.15 K (kcal/mol): -1788.031674708
Atomization free energy at 298.15 K (kcal/mol): -1652.65162803