Molecule SMILES: FC(F)(F)C12CC(C1)N2
Rotational constants A, B, C (GHz): 2.98997, 1.31341, 1.31009
Dipole moment mu (Debye): 2.633
Isotropic polarizability alpha (Bohr^3): 58.11
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1001.8131
Zero-point vibrational energy (Hartree): 0.110311
Internal energy at 0 K (Hartree): -548.244591
Internal energy at 298.15 K (Hartree): -548.237223
Enthalpy at 298.15 K (Hartree): -548.236279
Free energy at 298.15 K (Hartree): -548.277304
Heat capacity at 298.15 K (cal/mol K): 27.828
Atomization energy at 0 K (kcal/mol): -1423.8442763781
Atomization energy at 298.15 K (kcal/mol): -1432.552218771
Atomization enthalpy at 298.15 K (kcal/mol): -1440.849142769
Atomization free energy at 298.15 K (kcal/mol): -1321.300520652