Molecule SMILES: C(C(F)(F)F)N
Rotational constants A, B, C (GHz): 5.28606, 2.80689, 2.77246
Dipole moment mu (Debye): 2.7647
Isotropic polarizability alpha (Bohr^3): 32.38
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 506.0529
Zero-point vibrational energy (Hartree): 0.070118
Internal energy at 0 K (Hartree): -432.85289
Internal energy at 298.15 K (Hartree): -432.846825
Enthalpy at 298.15 K (Hartree): -432.845881
Free energy at 298.15 K (Hartree): -432.882725
Heat capacity at 298.15 K (cal/mol K): 20.798
Atomization energy at 0 K (kcal/mol): -889.935146327
Atomization energy at 298.15 K (kcal/mol): -895.0160867
Atomization enthalpy at 298.15 K (kcal/mol): -900.3499132001
Atomization free energy at 298.15 K (kcal/mol): -826.337736686