Molecule SMILES: C#CC(C#C)C(=O)C#N
Rotational constants A, B, C (GHz): 2.37904, 1.36602, 0.93748
Dipole moment mu (Debye): 3.0623
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2857
LUMO energy (Hartree): -0.0988
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1170.7037
Zero-point vibrational energy (Hartree): 0.073041
Internal energy at 0 K (Hartree): -398.279767
Internal energy at 298.15 K (Hartree): -398.270537
Enthalpy at 298.15 K (Hartree): -398.269593
Free energy at 298.15 K (Hartree): -398.314643
Heat capacity at 298.15 K (cal/mol K): 31.825
Atomization energy at 0 K (kcal/mol): -1382.467587936
Atomization energy at 298.15 K (kcal/mol): -1387.342705357
Atomization enthalpy at 298.15 K (kcal/mol): -1393.86064134
Atomization free energy at 298.15 K (kcal/mol): -1301.587952926