Molecule SMILES: c1c(c(=O)onc1N)F
Rotational constants A, B, C (GHz): 3.10569, 1.42531, 0.97812
Dipole moment mu (Debye): 6.0394
Isotropic polarizability alpha (Bohr^3): 61.72
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0786
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 1073.863
Zero-point vibrational energy (Hartree): 0.076789
Internal energy at 0 K (Hartree): -513.907807
Internal energy at 298.15 K (Hartree): -513.900472
Enthalpy at 298.15 K (Hartree): -513.899527
Free energy at 298.15 K (Hartree): -513.939706
Heat capacity at 298.15 K (cal/mol K): 27.488
Atomization energy at 0 K (kcal/mol): -1257.7100136101
Atomization energy at 298.15 K (kcal/mol): -1263.7723780591
Atomization enthalpy at 298.15 K (kcal/mol): -1270.2896865331
Atomization free energy at 298.15 K (kcal/mol): -1174.229353795