Molecule SMILES: CC#CC(O)(CN)C#N
Rotational constants A, B, C (GHz): 2.44763, 0.98105, 0.84527
Dipole moment mu (Debye): 4.748
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1451.335
Zero-point vibrational energy (Hartree): 0.133077
Internal energy at 0 K (Hartree): -417.976726
Internal energy at 298.15 K (Hartree): -417.965891
Enthalpy at 298.15 K (Hartree): -417.964947
Free energy at 298.15 K (Hartree): -418.014042
Heat capacity at 298.15 K (cal/mol K): 37.115
Atomization energy at 0 K (kcal/mol): -1670.1836019811
Atomization energy at 298.15 K (kcal/mol): -1678.493703668
Atomization enthalpy at 298.15 K (kcal/mol): -1687.976619676
Atomization free energy at 298.15 K (kcal/mol): -1557.0995775821