Molecule SMILES: CCC(NC)C(F)(F)F
Rotational constants A, B, C (GHz): 1.84905, 1.36401, 0.95757
Dipole moment mu (Debye): 2.8306
Isotropic polarizability alpha (Bohr^3): 64.76
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1287.6953
Zero-point vibrational energy (Hartree): 0.154488
Internal energy at 0 K (Hartree): -550.714548
Internal energy at 298.15 K (Hartree): -550.704407
Enthalpy at 298.15 K (Hartree): -550.703463
Free energy at 298.15 K (Hartree): -550.750107
Heat capacity at 298.15 K (cal/mol K): 36.085
Atomization energy at 0 K (kcal/mol): -1718.0612836631
Atomization energy at 298.15 K (kcal/mol): -1728.583354575
Atomization enthalpy at 298.15 K (kcal/mol): -1739.2522625931
Atomization free energy at 298.15 K (kcal/mol): -1590.561495007