Molecule SMILES: CC1(CCN1)C(F)(F)F
Rotational constants A, B, C (GHz): 2.51229, 1.39356, 1.28315
Dipole moment mu (Debye): 2.9586
Isotropic polarizability alpha (Bohr^3): 60.49
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1049.2507
Zero-point vibrational energy (Hartree): 0.132287
Internal energy at 0 K (Hartree): -549.50267
Internal energy at 298.15 K (Hartree): -549.494013
Enthalpy at 298.15 K (Hartree): -549.493069
Free energy at 298.15 K (Hartree): -549.536271
Heat capacity at 298.15 K (cal/mol K): 32.23
Atomization energy at 0 K (kcal/mol): -1585.448551675
Atomization energy at 298.15 K (kcal/mol): -1595.1247404551
Atomization enthalpy at 298.15 K (kcal/mol): -1604.6076564631
Atomization free energy at 298.15 K (kcal/mol): -1470.0910621691