Molecule SMILES: Cc1c(nc(cn1)F)N
Rotational constants A, B, C (GHz): 3.14282, 1.38832, 0.96933
Dipole moment mu (Debye): 3.1241
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1131.7081
Zero-point vibrational energy (Hartree): 0.113152
Internal energy at 0 K (Hartree): -458.161024
Internal energy at 298.15 K (Hartree): -458.15324
Enthalpy at 298.15 K (Hartree): -458.152296
Free energy at 298.15 K (Hartree): -458.19312
Heat capacity at 298.15 K (cal/mol K): 29.838
Atomization energy at 0 K (kcal/mol): -1540.668254417
Atomization energy at 298.15 K (kcal/mol): -1549.115153066
Atomization enthalpy at 298.15 K (kcal/mol): -1557.412077064
Atomization free energy at 298.15 K (kcal/mol): -1437.4587116421