Molecule SMILES: CCNC(C)C(F)(F)F
Rotational constants A, B, C (GHz): 2.74121, 0.92007, 0.81376
Dipole moment mu (Debye): 2.6174
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1463.3392
Zero-point vibrational energy (Hartree): 0.154164
Internal energy at 0 K (Hartree): -550.718005
Internal energy at 298.15 K (Hartree): -550.707825
Enthalpy at 298.15 K (Hartree): -550.706881
Free energy at 298.15 K (Hartree): -550.754092
Heat capacity at 298.15 K (cal/mol K): 36.104
Atomization energy at 0 K (kcal/mol): -1720.230582276
Atomization energy at 298.15 K (kcal/mol): -1730.728180337
Atomization enthalpy at 298.15 K (kcal/mol): -1741.397088355
Atomization free energy at 298.15 K (kcal/mol): -1593.0621183721