Molecule SMILES: c1cc(nc(c1)F)C=O
Rotational constants A, B, C (GHz): 2.94947, 1.34205, 0.92236
Dipole moment mu (Debye): 5.3096
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0823
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1140.4308
Zero-point vibrational energy (Hartree): 0.089637
Internal energy at 0 K (Hartree): -460.781784
Internal energy at 298.15 K (Hartree): -460.774798
Enthalpy at 298.15 K (Hartree): -460.773854
Free energy at 298.15 K (Hartree): -460.813694
Heat capacity at 298.15 K (cal/mol K): 25.778
Atomization energy at 0 K (kcal/mol): -1463.90947101
Atomization energy at 298.15 K (kcal/mol): -1471.080643862
Atomization enthalpy at 298.15 K (kcal/mol): -1478.19157585
Atomization free energy at 298.15 K (kcal/mol): -1374.314363499