Molecule SMILES: C(C#N)NCC(F)(F)F
Rotational constants A, B, C (GHz): 3.32406, 0.86937, 0.82533
Dipole moment mu (Debye): 2.4078
Isotropic polarizability alpha (Bohr^3): 54.92
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1335.89
Zero-point vibrational energy (Hartree): 0.097511
Internal energy at 0 K (Hartree): -564.375637
Internal energy at 298.15 K (Hartree): -564.366835
Enthalpy at 298.15 K (Hartree): -564.365891
Free energy at 298.15 K (Hartree): -564.410792
Heat capacity at 298.15 K (cal/mol K): 30.515
Atomization energy at 0 K (kcal/mol): -1357.472649448
Atomization energy at 298.15 K (kcal/mol): -1364.3915636821
Atomization enthalpy at 298.15 K (kcal/mol): -1372.0954916751
Atomization free energy at 298.15 K (kcal/mol): -1262.838644667