Molecule SMILES: c1cc(c(nc1)F)C=O
Rotational constants A, B, C (GHz): 3.15816, 1.51446, 1.0236
Dipole moment mu (Debye): 4.7799
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0789
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1051.505
Zero-point vibrational energy (Hartree): 0.089961
Internal energy at 0 K (Hartree): -460.782785
Internal energy at 298.15 K (Hartree): -460.775821
Enthalpy at 298.15 K (Hartree): -460.774877
Free energy at 298.15 K (Hartree): -460.814596
Heat capacity at 298.15 K (cal/mol K): 25.606
Atomization energy at 0 K (kcal/mol): -1464.537607519
Atomization energy at 298.15 K (kcal/mol): -1471.7225855691
Atomization enthalpy at 298.15 K (kcal/mol): -1478.833517557
Atomization free energy at 298.15 K (kcal/mol): -1374.880376617