Molecule SMILES: CCC(C)(N)C(F)(F)F
Rotational constants A, B, C (GHz): 2.35126, 1.21465, 1.17024
Dipole moment mu (Debye): 0.9411
Isotropic polarizability alpha (Bohr^3): 63.85
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1174.2644
Zero-point vibrational energy (Hartree): 0.154161
Internal energy at 0 K (Hartree): -550.728325
Internal energy at 298.15 K (Hartree): -550.718254
Enthalpy at 298.15 K (Hartree): -550.71731
Free energy at 298.15 K (Hartree): -550.762992
Heat capacity at 298.15 K (cal/mol K): 37.305
Atomization energy at 0 K (kcal/mol): -1726.7064751561
Atomization energy at 298.15 K (kcal/mol): -1737.272471698
Atomization enthalpy at 298.15 K (kcal/mol): -1747.941379716
Atomization free energy at 298.15 K (kcal/mol): -1598.6469484721