Molecule SMILES: FC(F)(F)C1=NCCN1
Rotational constants A, B, C (GHz): 3.30751, 1.18528, 1.04669
Dipole moment mu (Debye): 3.4817
Isotropic polarizability alpha (Bohr^3): 55.75
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1114.8308
Zero-point vibrational energy (Hartree): 0.099164
Internal energy at 0 K (Hartree): -564.381446
Internal energy at 298.15 K (Hartree): -564.373672
Enthalpy at 298.15 K (Hartree): -564.372728
Free energy at 298.15 K (Hartree): -564.414867
Heat capacity at 298.15 K (cal/mol K): 27.939
Atomization energy at 0 K (kcal/mol): -1361.117849229
Atomization energy at 298.15 K (kcal/mol): -1368.6818427151
Atomization enthalpy at 298.15 K (kcal/mol): -1376.3857707081
Atomization free energy at 298.15 K (kcal/mol): -1265.395743842