Molecule SMILES: Cc1ccc([nH]c1=O)F
Rotational constants A, B, C (GHz): 3.18005, 1.33103, 0.94371
Dipole moment mu (Debye): 2.7734
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1152.8365
Zero-point vibrational energy (Hartree): 0.112929
Internal energy at 0 K (Hartree): -461.992097
Internal energy at 298.15 K (Hartree): -461.984364
Enthalpy at 298.15 K (Hartree): -461.98342
Free energy at 298.15 K (Hartree): -462.024399
Heat capacity at 298.15 K (cal/mol K): 29.217
Atomization energy at 0 K (kcal/mol): -1595.5401514131
Atomization energy at 298.15 K (kcal/mol): -1604.0196805301
Atomization enthalpy at 298.15 K (kcal/mol): -1612.3166045281
Atomization free energy at 298.15 K (kcal/mol): -1492.8200656581