Molecule SMILES: CC(N)(C#N)C(F)(F)F
Rotational constants A, B, C (GHz): 2.14492, 1.49948, 1.33476
Dipole moment mu (Debye): 3.6603
Isotropic polarizability alpha (Bohr^3): 54.57
HOMO energy (Hartree): -0.2853
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1000.7669
Zero-point vibrational energy (Hartree): 0.096161
Internal energy at 0 K (Hartree): -564.383309
Internal energy at 298.15 K (Hartree): -564.374228
Enthalpy at 298.15 K (Hartree): -564.373283
Free energy at 298.15 K (Hartree): -564.417051
Heat capacity at 298.15 K (cal/mol K): 32.738
Atomization energy at 0 K (kcal/mol): -1362.2868984961
Atomization energy at 298.15 K (kcal/mol): -1369.030737719
Atomization enthalpy at 298.15 K (kcal/mol): -1376.734038203
Atomization free energy at 298.15 K (kcal/mol): -1266.766223498