Molecule SMILES: Cc1cc(cnc1)F
Rotational constants A, B, C (GHz): 3.77901, 1.78569, 1.22185
Dipole moment mu (Debye): 2.3185
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 921.6132
Zero-point vibrational energy (Hartree): 0.107942
Internal energy at 0 K (Hartree): -386.75135
Internal energy at 298.15 K (Hartree): -386.744562
Enthalpy at 298.15 K (Hartree): -386.743618
Free energy at 298.15 K (Hartree): -386.782744
Heat capacity at 298.15 K (cal/mol K): 25.073
Atomization energy at 0 K (kcal/mol): -1484.993145901
Atomization energy at 298.15 K (kcal/mol): -1493.177118279
Atomization enthalpy at 298.15 K (kcal/mol): -1500.8816737811
Atomization free energy at 298.15 K (kcal/mol): -1391.086424051