Molecule SMILES: CC#CCC(=O)CC#C
Rotational constants A, B, C (GHz): 6.46521, 0.59736, 0.55379
Dipole moment mu (Debye): 2.4367
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1956.4341
Zero-point vibrational energy (Hartree): 0.13065
Internal energy at 0 K (Hartree): -384.647368
Internal energy at 298.15 K (Hartree): -384.636534
Enthalpy at 298.15 K (Hartree): -384.63559
Free energy at 298.15 K (Hartree): -384.686102
Heat capacity at 298.15 K (cal/mol K): 36.255
Atomization energy at 0 K (kcal/mol): -1761.059455361
Atomization energy at 298.15 K (kcal/mol): -1769.3714395751
Atomization enthalpy at 298.15 K (kcal/mol): -1778.854355583
Atomization free energy at 298.15 K (kcal/mol): -1649.4814525621