Molecule SMILES: Cc1c(nccn1)F
Rotational constants A, B, C (GHz): 3.31861, 2.38, 1.39795
Dipole moment mu (Debye): 1.0615
Isotropic polarizability alpha (Bohr^3): 62.89
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 815.7
Zero-point vibrational energy (Hartree): 0.096235
Internal energy at 0 K (Hartree): -402.80713
Internal energy at 298.15 K (Hartree): -402.800572
Enthalpy at 298.15 K (Hartree): -402.799627
Free energy at 298.15 K (Hartree): -402.838083
Heat capacity at 298.15 K (cal/mol K): 23.997
Atomization energy at 0 K (kcal/mol): -1371.391426577
Atomization energy at 298.15 K (kcal/mol): -1378.830545772
Atomization enthalpy at 298.15 K (kcal/mol): -1385.94147776
Atomization free energy at 298.15 K (kcal/mol): -1283.585347225