Molecule SMILES: Cc1nc(nc(=O)o1)F
Rotational constants A, B, C (GHz): 2.0737, 1.91916, 1.0029
Dipole moment mu (Debye): 4.4495
Isotropic polarizability alpha (Bohr^3): 59.28
HOMO energy (Hartree): -0.301
LUMO energy (Hartree): -0.0826
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1060.7716
Zero-point vibrational energy (Hartree): 0.076318
Internal energy at 0 K (Hartree): -513.985537
Internal energy at 298.15 K (Hartree): -513.978044
Enthalpy at 298.15 K (Hartree): -513.977099
Free energy at 298.15 K (Hartree): -514.018336
Heat capacity at 298.15 K (cal/mol K): 26.281
Atomization energy at 0 K (kcal/mol): -1306.48628818
Atomization energy at 298.15 K (kcal/mol): -1312.449506207
Atomization enthalpy at 298.15 K (kcal/mol): -1318.966814681
Atomization free energy at 298.15 K (kcal/mol): -1223.570386465