Molecule SMILES: CN(C)CC(F)(F)F
Rotational constants A, B, C (GHz): 3.47606, 1.31196, 1.18105
Dipole moment mu (Debye): 2.3904
Isotropic polarizability alpha (Bohr^3): 54.73
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1044.882
Zero-point vibrational energy (Hartree): 0.125782
Internal energy at 0 K (Hartree): -511.417726
Internal energy at 298.15 K (Hartree): -511.409076
Enthalpy at 298.15 K (Hartree): -511.408132
Free energy at 298.15 K (Hartree): -511.451642
Heat capacity at 298.15 K (cal/mol K): 30.49
Atomization energy at 0 K (kcal/mol): -1435.9934781271
Atomization energy at 298.15 K (kcal/mol): -1444.7848792171
Atomization enthalpy at 298.15 K (kcal/mol): -1453.6754267291
Atomization free energy at 298.15 K (kcal/mol): -1329.960772361