Molecule SMILES: CNC1(CC1)C(F)(F)F
Rotational constants A, B, C (GHz): 2.04442, 1.62649, 1.23002
Dipole moment mu (Debye): 1.366
Isotropic polarizability alpha (Bohr^3): 61.2
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0936
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1064.6621
Zero-point vibrational energy (Hartree): 0.131833
Internal energy at 0 K (Hartree): -549.496924
Internal energy at 298.15 K (Hartree): -549.48794
Enthalpy at 298.15 K (Hartree): -549.486996
Free energy at 298.15 K (Hartree): -549.53087
Heat capacity at 298.15 K (cal/mol K): 33.187
Atomization energy at 0 K (kcal/mol): -1581.8428849611
Atomization energy at 298.15 K (kcal/mol): -1591.313878298
Atomization enthalpy at 298.15 K (kcal/mol): -1600.7967943061
Atomization free energy at 298.15 K (kcal/mol): -1466.7018860601