Molecule SMILES: CCC#CC(=O)CC#C
Rotational constants A, B, C (GHz): 4.85466, 0.60087, 0.54001
Dipole moment mu (Debye): 4.026
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 2007.5628
Zero-point vibrational energy (Hartree): 0.131591
Internal energy at 0 K (Hartree): -384.647916
Internal energy at 298.15 K (Hartree): -384.637365
Enthalpy at 298.15 K (Hartree): -384.636421
Free energy at 298.15 K (Hartree): -384.686348
Heat capacity at 298.15 K (cal/mol K): 35.773
Atomization energy at 0 K (kcal/mol): -1761.4033302931
Atomization energy at 298.15 K (kcal/mol): -1769.8928995541
Atomization enthalpy at 298.15 K (kcal/mol): -1779.375815562
Atomization free energy at 298.15 K (kcal/mol): -1649.6358197761