Molecule SMILES: c1c(c(=O)[nH]cn1)F
Rotational constants A, B, C (GHz): 3.36026, 2.36879, 1.38937
Dipole moment mu (Debye): 3.2049
Isotropic polarizability alpha (Bohr^3): 55.85
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 777.0408
Zero-point vibrational energy (Hartree): 0.074074
Internal energy at 0 K (Hartree): -438.7429
Internal energy at 298.15 K (Hartree): -438.736997
Enthalpy at 298.15 K (Hartree): -438.736052
Free energy at 298.15 K (Hartree): -438.773063
Heat capacity at 298.15 K (cal/mol K): 22.002
Atomization energy at 0 K (kcal/mol): -1194.753290658
Atomization energy at 298.15 K (kcal/mol): -1200.825695251
Atomization enthalpy at 298.15 K (kcal/mol): -1206.750635229
Atomization free energy at 298.15 K (kcal/mol): -1119.566417296