Molecule SMILES: CC#CC#CC#CC=O
Rotational constants A, B, C (GHz): 36.16393, 0.37042, 0.36751
Dipole moment mu (Debye): 5.4511
Isotropic polarizability alpha (Bohr^3): 124.01
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0946
HOMO-LUMO gap (Hartree): 0.1508
Electronic spatial extent r2 (Bohr^2): 2772.608
Zero-point vibrational energy (Hartree): 0.086502
Internal energy at 0 K (Hartree): -382.236313
Internal energy at 298.15 K (Hartree): -382.226517
Enthalpy at 298.15 K (Hartree): -382.225573
Free energy at 298.15 K (Hartree): -382.27439
Heat capacity at 298.15 K (cal/mol K): 31.278
Atomization energy at 0 K (kcal/mol): -1503.8039831941
Atomization energy at 298.15 K (kcal/mol): -1509.2131107741
Atomization enthalpy at 298.15 K (kcal/mol): -1516.324042762
Atomization free energy at 298.15 K (kcal/mol): -1418.555630526