Molecule SMILES: CC1CNC1C(F)(F)F
Rotational constants A, B, C (GHz): 2.56214, 1.35245, 1.11998
Dipole moment mu (Debye): 2.7822
Isotropic polarizability alpha (Bohr^3): 60.92
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1108.2307
Zero-point vibrational energy (Hartree): 0.132941
Internal energy at 0 K (Hartree): -549.49794
Internal energy at 298.15 K (Hartree): -549.489349
Enthalpy at 298.15 K (Hartree): -549.488405
Free energy at 298.15 K (Hartree): -549.531786
Heat capacity at 298.15 K (cal/mol K): 31.538
Atomization energy at 0 K (kcal/mol): -1582.480434105
Atomization energy at 298.15 K (kcal/mol): -1592.198038479
Atomization enthalpy at 298.15 K (kcal/mol): -1601.680954487
Atomization free energy at 298.15 K (kcal/mol): -1467.2766843041