Molecule SMILES: c1cc(ccc1C=O)F
Rotational constants A, B, C (GHz): 5.12292, 0.97722, 0.82068
Dipole moment mu (Debye): 2.3042
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1261.4117
Zero-point vibrational energy (Hartree): 0.101543
Internal energy at 0 K (Hartree): -444.73468
Internal energy at 298.15 K (Hartree): -444.727603
Enthalpy at 298.15 K (Hartree): -444.726659
Free energy at 298.15 K (Hartree): -444.76647
Heat capacity at 298.15 K (cal/mol K): 26.751
Atomization energy at 0 K (kcal/mol): -1582.9554584181
Atomization energy at 298.15 K (kcal/mol): -1590.9587082041
Atomization enthalpy at 298.15 K (kcal/mol): -1598.662636197
Atomization free energy at 298.15 K (kcal/mol): -1486.9076758601