Molecule SMILES: CC1NC1(C)C(F)(F)F
Rotational constants A, B, C (GHz): 2.59628, 1.24387, 1.14663
Dipole moment mu (Debye): 1.3608
Isotropic polarizability alpha (Bohr^3): 61.43
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3473
Electronic spatial extent r2 (Bohr^2): 1134.7075
Zero-point vibrational energy (Hartree): 0.131105
Internal energy at 0 K (Hartree): -549.505228
Internal energy at 298.15 K (Hartree): -549.495979
Enthalpy at 298.15 K (Hartree): -549.495035
Free energy at 298.15 K (Hartree): -549.539471
Heat capacity at 298.15 K (cal/mol K): 33.721
Atomization energy at 0 K (kcal/mol): -1587.053719697
Atomization energy at 298.15 K (kcal/mol): -1596.3584231491
Atomization enthalpy at 298.15 K (kcal/mol): -1605.8413391571
Atomization free energy at 298.15 K (kcal/mol): -1472.0990909691