Molecule SMILES: c1cc(nc(c1)F)CO
Rotational constants A, B, C (GHz): 3.60322, 1.11921, 0.85852
Dipole moment mu (Debye): 2.0974
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1243.0182
Zero-point vibrational energy (Hartree): 0.113078
Internal energy at 0 K (Hartree): -461.971683
Internal energy at 298.15 K (Hartree): -461.963921
Enthalpy at 298.15 K (Hartree): -461.962977
Free energy at 298.15 K (Hartree): -462.004548
Heat capacity at 298.15 K (cal/mol K): 28.622
Atomization energy at 0 K (kcal/mol): -1582.7301826871
Atomization energy at 298.15 K (kcal/mol): -1591.1915140431
Atomization enthalpy at 298.15 K (kcal/mol): -1599.488438041
Atomization free energy at 298.15 K (kcal/mol): -1480.3633844991