Molecule SMILES: CC(=O)C#CCCC#N
Rotational constants A, B, C (GHz): 7.09481, 0.49246, 0.46445
Dipole moment mu (Debye): 3.0137
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 2216.6969
Zero-point vibrational energy (Hartree): 0.121523
Internal energy at 0 K (Hartree): -400.757754
Internal energy at 298.15 K (Hartree): -400.747601
Enthalpy at 298.15 K (Hartree): -400.746657
Free energy at 298.15 K (Hartree): -400.795092
Heat capacity at 298.15 K (cal/mol K): 33.601
Atomization energy at 0 K (kcal/mol): -1681.723492491
Atomization energy at 298.15 K (kcal/mol): -1689.573630081
Atomization enthalpy at 298.15 K (kcal/mol): -1698.463550084
Atomization free energy at 298.15 K (kcal/mol): -1575.646861095