Molecule SMILES: NC(C#C)C(F)(F)F
Rotational constants A, B, C (GHz): 2.9851, 1.75186, 1.40183
Dipole moment mu (Debye): 0.6619
Isotropic polarizability alpha (Bohr^3): 48.58
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 859.7058
Zero-point vibrational energy (Hartree): 0.079151
Internal energy at 0 K (Hartree): -508.985782
Internal energy at 298.15 K (Hartree): -508.977821
Enthalpy at 298.15 K (Hartree): -508.976877
Free energy at 298.15 K (Hartree): -509.018364
Heat capacity at 298.15 K (cal/mol K): 28.515
Atomization energy at 0 K (kcal/mol): -1165.629970459
Atomization energy at 298.15 K (kcal/mol): -1171.2995142741
Atomization enthalpy at 298.15 K (kcal/mol): -1177.8180777661
Atomization free energy at 298.15 K (kcal/mol): -1085.5020912311