Molecule SMILES: FC(F)(F)C1CNC=N1
Rotational constants A, B, C (GHz): 3.24103, 1.26821, 1.11804
Dipole moment mu (Debye): 3.8924
Isotropic polarizability alpha (Bohr^3): 54.89
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1044.8737
Zero-point vibrational energy (Hartree): 0.09943
Internal energy at 0 K (Hartree): -564.386613
Internal energy at 298.15 K (Hartree): -564.378982
Enthalpy at 298.15 K (Hartree): -564.378037
Free energy at 298.15 K (Hartree): -564.419667
Heat capacity at 298.15 K (cal/mol K): 27.669
Atomization energy at 0 K (kcal/mol): -1364.3601882321
Atomization energy at 298.15 K (kcal/mol): -1372.013915505
Atomization enthalpy at 298.15 K (kcal/mol): -1379.717215989
Atomization free energy at 298.15 K (kcal/mol): -1268.4077870421