Molecule SMILES: Cc1c(ncc(n1)N)F
Rotational constants A, B, C (GHz): 3.09701, 1.4083, 0.97463
Dipole moment mu (Debye): 2.8626
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 1132.2744
Zero-point vibrational energy (Hartree): 0.112818
Internal energy at 0 K (Hartree): -458.159197
Internal energy at 298.15 K (Hartree): -458.151154
Enthalpy at 298.15 K (Hartree): -458.15021
Free energy at 298.15 K (Hartree): -458.192033
Heat capacity at 298.15 K (cal/mol K): 30.027
Atomization energy at 0 K (kcal/mol): -1539.521795474
Atomization energy at 298.15 K (kcal/mol): -1547.806169292
Atomization enthalpy at 298.15 K (kcal/mol): -1556.10309329
Atomization free energy at 298.15 K (kcal/mol): -1436.776609359