Molecule SMILES: CC(C)NCC(F)(F)F
Rotational constants A, B, C (GHz): 3.17468, 0.85605, 0.79534
Dipole moment mu (Debye): 2.8046
Isotropic polarizability alpha (Bohr^3): 65.38
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1478.5844
Zero-point vibrational energy (Hartree): 0.154325
Internal energy at 0 K (Hartree): -550.716151
Internal energy at 298.15 K (Hartree): -550.70615
Enthalpy at 298.15 K (Hartree): -550.705205
Free energy at 298.15 K (Hartree): -550.751981
Heat capacity at 298.15 K (cal/mol K): 36.018
Atomization energy at 0 K (kcal/mol): -1719.06718059
Atomization energy at 298.15 K (kcal/mol): -1729.677102762
Atomization enthalpy at 298.15 K (kcal/mol): -1740.345383271
Atomization free energy at 298.15 K (kcal/mol): -1591.7374468731