Molecule SMILES: CNC(C)C(F)(F)F
Rotational constants A, B, C (GHz): 3.0675, 1.47323, 1.25823
Dipole moment mu (Debye): 2.6062
Isotropic polarizability alpha (Bohr^3): 53.97
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1001.2531
Zero-point vibrational energy (Hartree): 0.125968
Internal energy at 0 K (Hartree): -511.426416
Internal energy at 298.15 K (Hartree): -511.417621
Enthalpy at 298.15 K (Hartree): -511.416677
Free energy at 298.15 K (Hartree): -511.460099
Heat capacity at 298.15 K (cal/mol K): 31.147
Atomization energy at 0 K (kcal/mol): -1441.4465313371
Atomization energy at 298.15 K (kcal/mol): -1450.146943622
Atomization enthalpy at 298.15 K (kcal/mol): -1459.0374911341
Atomization free energy at 298.15 K (kcal/mol): -1335.2676159741