Molecule SMILES: C#CC#CC(=O)CC#N
Rotational constants A, B, C (GHz): 7.77805, 0.59363, 0.5534
Dipole moment mu (Debye): 6.5845
Isotropic polarizability alpha (Bohr^3): 85.87
HOMO energy (Hartree): -0.284
LUMO energy (Hartree): -0.1005
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1817.9565
Zero-point vibrational energy (Hartree): 0.074261
Internal energy at 0 K (Hartree): -398.314558
Internal energy at 298.15 K (Hartree): -398.305448
Enthalpy at 298.15 K (Hartree): -398.304504
Free energy at 298.15 K (Hartree): -398.349805
Heat capacity at 298.15 K (cal/mol K): 30.885
Atomization energy at 0 K (kcal/mol): -1404.299253555
Atomization energy at 298.15 K (kcal/mol): -1409.2496720561
Atomization enthalpy at 298.15 K (kcal/mol): -1415.767608039
Atomization free energy at 298.15 K (kcal/mol): -1323.652424384