Molecule SMILES: C#CCC#CC(=O)C#C
Rotational constants A, B, C (GHz): 3.17699, 0.74362, 0.6048
Dipole moment mu (Debye): 3.3177
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0825
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1706.8788
Zero-point vibrational energy (Hartree): 0.084898
Internal energy at 0 K (Hartree): -382.193065
Internal energy at 298.15 K (Hartree): -382.183529
Enthalpy at 298.15 K (Hartree): -382.182584
Free energy at 298.15 K (Hartree): -382.229624
Heat capacity at 298.15 K (cal/mol K): 32.626
Atomization energy at 0 K (kcal/mol): -1476.665473962
Atomization energy at 298.15 K (kcal/mol): -1482.237753882
Atomization enthalpy at 298.15 K (kcal/mol): -1489.348058361
Atomization free energy at 298.15 K (kcal/mol): -1390.464562632