Molecule SMILES: c1cc(c(nc1)C=O)F
Rotational constants A, B, C (GHz): 3.0879, 1.52948, 1.02285
Dipole moment mu (Debye): 4.2773
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0776
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1052.1733
Zero-point vibrational energy (Hartree): 0.089745
Internal energy at 0 K (Hartree): -460.774774
Internal energy at 298.15 K (Hartree): -460.767782
Enthalpy at 298.15 K (Hartree): -460.766838
Free energy at 298.15 K (Hartree): -460.806574
Heat capacity at 298.15 K (cal/mol K): 25.79
Atomization energy at 0 K (kcal/mol): -1459.51063292
Atomization energy at 298.15 K (kcal/mol): -1466.6780407181
Atomization enthalpy at 298.15 K (kcal/mol): -1473.788972706
Atomization free energy at 298.15 K (kcal/mol): -1369.8464994191