Molecule SMILES: CC(C)(C(F)(F)F)NC
Rotational constants A, B, C (GHz): 2.31412, 1.2558, 1.20881
Dipole moment mu (Debye): 2.4102
Isotropic polarizability alpha (Bohr^3): 64.15
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1155.0412
Zero-point vibrational energy (Hartree): 0.153622
Internal energy at 0 K (Hartree): -550.716301
Internal energy at 298.15 K (Hartree): -550.706199
Enthalpy at 298.15 K (Hartree): -550.705254
Free energy at 298.15 K (Hartree): -550.751009
Heat capacity at 298.15 K (cal/mol K): 37.167
Atomization energy at 0 K (kcal/mol): -1719.1613069401
Atomization energy at 298.15 K (kcal/mol): -1729.707850703
Atomization enthalpy at 298.15 K (kcal/mol): -1740.376131212
Atomization free energy at 298.15 K (kcal/mol): -1591.127508125