Molecule SMILES: FC(F)(F)C1NC2CC12
Rotational constants A, B, C (GHz): 3.15897, 1.28638, 1.19108
Dipole moment mu (Debye): 3.1495
Isotropic polarizability alpha (Bohr^3): 57.18
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1035.7587
Zero-point vibrational energy (Hartree): 0.110092
Internal energy at 0 K (Hartree): -548.264527
Internal energy at 298.15 K (Hartree): -548.257033
Enthalpy at 298.15 K (Hartree): -548.256088
Free energy at 298.15 K (Hartree): -548.297112
Heat capacity at 298.15 K (cal/mol K): 28.484
Atomization energy at 0 K (kcal/mol): -1436.3542958021
Atomization energy at 298.15 K (kcal/mol): -1444.983172061
Atomization enthalpy at 298.15 K (kcal/mol): -1453.27946855
Atomization free energy at 298.15 K (kcal/mol): -1333.730218924