Molecule SMILES: C#CC#CCC(=O)C#N
Rotational constants A, B, C (GHz): 8.56032, 0.5908, 0.55451
Dipole moment mu (Debye): 3.0199
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0976
HOMO-LUMO gap (Hartree): 0.1659
Electronic spatial extent r2 (Bohr^2): 1811.6792
Zero-point vibrational energy (Hartree): 0.074018
Internal energy at 0 K (Hartree): -398.307119
Internal energy at 298.15 K (Hartree): -398.297994
Enthalpy at 298.15 K (Hartree): -398.29705
Free energy at 298.15 K (Hartree): -398.342172
Heat capacity at 298.15 K (cal/mol K): 31.068
Atomization energy at 0 K (kcal/mol): -1399.6312141041
Atomization energy at 298.15 K (kcal/mol): -1404.5722199701
Atomization enthalpy at 298.15 K (kcal/mol): -1411.090155953
Atomization free energy at 298.15 K (kcal/mol): -1318.8626481871