Molecule SMILES: Cc1cc(ccc1F)N
Rotational constants A, B, C (GHz): 3.04373, 1.29692, 0.91539
Dipole moment mu (Debye): 2.4482
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.1957
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1220.741
Zero-point vibrational energy (Hartree): 0.136218
Internal energy at 0 K (Hartree): -426.049219
Internal energy at 298.15 K (Hartree): -426.040821
Enthalpy at 298.15 K (Hartree): -426.039876
Free energy at 298.15 K (Hartree): -426.082116
Heat capacity at 298.15 K (cal/mol K): 32.124
Atomization energy at 0 K (kcal/mol): -1767.71795336
Atomization energy at 298.15 K (kcal/mol): -1777.5579219891
Atomization enthalpy at 298.15 K (kcal/mol): -1787.040210488
Atomization free energy at 298.15 K (kcal/mol): -1652.25629736