Molecule SMILES: C#CCNCC(F)(F)F
Rotational constants A, B, C (GHz): 3.30275, 0.86376, 0.81902
Dipole moment mu (Debye): 2.4692
Isotropic polarizability alpha (Bohr^3): 59.67
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1372.0085
Zero-point vibrational energy (Hartree): 0.107854
Internal energy at 0 K (Hartree): -548.268774
Internal energy at 298.15 K (Hartree): -548.25962
Enthalpy at 298.15 K (Hartree): -548.258676
Free energy at 298.15 K (Hartree): -548.304125
Heat capacity at 298.15 K (cal/mol K): 32.51
Atomization energy at 0 K (kcal/mol): -1439.019326525
Atomization energy at 298.15 K (kcal/mol): -1446.6065378441
Atomization enthalpy at 298.15 K (kcal/mol): -1454.9034618421
Atomization free energy at 298.15 K (kcal/mol): -1338.130939541