Molecule SMILES: c1cc(cc(c1)F)C=O
Rotational constants A, B, C (GHz): 3.67602, 1.11469, 0.85533
Dipole moment mu (Debye): 2.0926
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0697
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1220.6884
Zero-point vibrational energy (Hartree): 0.101457
Internal energy at 0 K (Hartree): -444.733109
Internal energy at 298.15 K (Hartree): -444.726015
Enthalpy at 298.15 K (Hartree): -444.725071
Free energy at 298.15 K (Hartree): -444.764935
Heat capacity at 298.15 K (cal/mol K): 26.816
Atomization energy at 0 K (kcal/mol): -1581.9696417791
Atomization energy at 298.15 K (kcal/mol): -1589.9622239121
Atomization enthalpy at 298.15 K (kcal/mol): -1597.666151905
Atomization free energy at 298.15 K (kcal/mol): -1485.944449545