Molecule SMILES: Cc1ccc(c(=O)[nH]1)F
Rotational constants A, B, C (GHz): 3.1379, 1.34393, 0.94648
Dipole moment mu (Debye): 5.3029
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1160.0566
Zero-point vibrational energy (Hartree): 0.113023
Internal energy at 0 K (Hartree): -461.98749
Internal energy at 298.15 K (Hartree): -461.979737
Enthalpy at 298.15 K (Hartree): -461.978793
Free energy at 298.15 K (Hartree): -462.019824
Heat capacity at 298.15 K (cal/mol K): 29.21
Atomization energy at 0 K (kcal/mol): -1592.6492174501
Atomization energy at 298.15 K (kcal/mol): -1601.1161963871
Atomization enthalpy at 298.15 K (kcal/mol): -1609.4131203851
Atomization free energy at 298.15 K (kcal/mol): -1489.9492119831