Molecule SMILES: Cc1cnc(c(n1)F)O
Rotational constants A, B, C (GHz): 3.11768, 1.4182, 0.98069
Dipole moment mu (Debye): 2.3651
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1119.7586
Zero-point vibrational energy (Hartree): 0.100909
Internal energy at 0 K (Hartree): -478.037677
Internal energy at 298.15 K (Hartree): -478.030078
Enthalpy at 298.15 K (Hartree): -478.029133
Free energy at 298.15 K (Hartree): -478.069983
Heat capacity at 298.15 K (cal/mol K): 28.278
Atomization energy at 0 K (kcal/mol): -1475.537840289
Atomization energy at 298.15 K (kcal/mol): -1483.212275359
Atomization enthalpy at 298.15 K (kcal/mol): -1490.9155758431
Atomization free energy at 298.15 K (kcal/mol): -1379.197638537