Molecule SMILES: C#CCCC#CCC=O
Rotational constants A, B, C (GHz): 9.96682, 0.42484, 0.4206
Dipole moment mu (Debye): 2.1797
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 2463.1501
Zero-point vibrational energy (Hartree): 0.131707
Internal energy at 0 K (Hartree): -384.63947
Internal energy at 298.15 K (Hartree): -384.628984
Enthalpy at 298.15 K (Hartree): -384.62804
Free energy at 298.15 K (Hartree): -384.67845
Heat capacity at 298.15 K (cal/mol K): 35.166
Atomization energy at 0 K (kcal/mol): -1756.1033892791
Atomization energy at 298.15 K (kcal/mol): -1764.6337466251
Atomization enthalpy at 298.15 K (kcal/mol): -1774.116662633
Atomization free energy at 298.15 K (kcal/mol): -1644.6797536941