Molecule SMILES: FC(F)(F)C12CCC1N2
Rotational constants A, B, C (GHz): 2.96551, 1.33004, 1.21393
Dipole moment mu (Debye): 3.1846
Isotropic polarizability alpha (Bohr^3): 57.64
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3454
Electronic spatial extent r2 (Bohr^2): 1032.3057
Zero-point vibrational energy (Hartree): 0.10993
Internal energy at 0 K (Hartree): -548.275774
Internal energy at 298.15 K (Hartree): -548.268136
Enthalpy at 298.15 K (Hartree): -548.267191
Free energy at 298.15 K (Hartree): -548.308613
Heat capacity at 298.15 K (cal/mol K): 28.567
Atomization energy at 0 K (kcal/mol): -1443.411889525
Atomization energy at 298.15 K (kcal/mol): -1451.9504044881
Atomization enthalpy at 298.15 K (kcal/mol): -1460.2467009771
Atomization free energy at 298.15 K (kcal/mol): -1340.9471999331