Molecule SMILES: C#CCCC(=O)C#N
Rotational constants A, B, C (GHz): 5.79183, 0.91515, 0.79794
Dipole moment mu (Debye): 2.9117
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): -0.0926
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1307.2666
Zero-point vibrational energy (Hartree): 0.092567
Internal energy at 0 K (Hartree): -361.449128
Internal energy at 298.15 K (Hartree): -361.440623
Enthalpy at 298.15 K (Hartree): -361.439679
Free energy at 298.15 K (Hartree): -361.483089
Heat capacity at 298.15 K (cal/mol K): 28.894
Atomization energy at 0 K (kcal/mol): -1392.248570719
Atomization energy at 298.15 K (kcal/mol): -1398.4665574001
Atomization enthalpy at 298.15 K (kcal/mol): -1405.578116897
Atomization free energy at 298.15 K (kcal/mol): -1306.550921607