Molecule SMILES: C#CCCC#CC(=O)N
Rotational constants A, B, C (GHz): 7.4747, 0.49572, 0.46756
Dipole moment mu (Debye): 3.6902
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 2204.4054
Zero-point vibrational energy (Hartree): 0.121167
Internal energy at 0 K (Hartree): -400.721382
Internal energy at 298.15 K (Hartree): -400.710698
Enthalpy at 298.15 K (Hartree): -400.709754
Free energy at 298.15 K (Hartree): -400.760387
Heat capacity at 298.15 K (cal/mol K): 35.522
Atomization energy at 0 K (kcal/mol): -1658.899735143
Atomization energy at 298.15 K (kcal/mol): -1666.416665454
Atomization enthalpy at 298.15 K (kcal/mol): -1675.306585457
Atomization free energy at 298.15 K (kcal/mol): -1553.86916125