Molecule SMILES: CC(C)(C(F)(F)F)N
Rotational constants A, B, C (GHz): 2.5567, 1.80645, 1.78781
Dipole moment mu (Debye): 0.899
Isotropic polarizability alpha (Bohr^3): 53.21
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 852.5273
Zero-point vibrational energy (Hartree): 0.125618
Internal energy at 0 K (Hartree): -511.441709
Internal energy at 298.15 K (Hartree): -511.432971
Enthalpy at 298.15 K (Hartree): -511.432027
Free energy at 298.15 K (Hartree): -511.474486
Heat capacity at 298.15 K (cal/mol K): 32.393
Atomization energy at 0 K (kcal/mol): -1451.043026474
Atomization energy at 298.15 K (kcal/mol): -1459.7792067721
Atomization enthalpy at 298.15 K (kcal/mol): -1468.6697542841
Atomization free energy at 298.15 K (kcal/mol): -1344.295587957