Molecule SMILES: CCCC#CC(=O)C#C
Rotational constants A, B, C (GHz): 3.64195, 0.60367, 0.52284
Dipole moment mu (Debye): 4.1799
Isotropic polarizability alpha (Bohr^3): 89.4
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0761
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 2063.3581
Zero-point vibrational energy (Hartree): 0.132417
Internal energy at 0 K (Hartree): -384.644393
Internal energy at 298.15 K (Hartree): -384.634072
Enthalpy at 298.15 K (Hartree): -384.633128
Free energy at 298.15 K (Hartree): -384.682058
Heat capacity at 298.15 K (cal/mol K): 35.216
Atomization energy at 0 K (kcal/mol): -1759.192616086
Atomization energy at 298.15 K (kcal/mol): -1767.8265124171
Atomization enthalpy at 298.15 K (kcal/mol): -1777.309428425
Atomization free energy at 298.15 K (kcal/mol): -1646.9438061661