Molecule SMILES: C#CC(C#C)C#CC=O
Rotational constants A, B, C (GHz): 2.64863, 0.82172, 0.648
Dipole moment mu (Debye): 3.1177
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0701
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1617.1813
Zero-point vibrational energy (Hartree): 0.084332
Internal energy at 0 K (Hartree): -382.176724
Internal energy at 298.15 K (Hartree): -382.16697
Enthalpy at 298.15 K (Hartree): -382.166026
Free energy at 298.15 K (Hartree): -382.213586
Heat capacity at 298.15 K (cal/mol K): 32.912
Atomization energy at 0 K (kcal/mol): -1466.411349393
Atomization energy at 298.15 K (kcal/mol): -1471.846832351
Atomization enthalpy at 298.15 K (kcal/mol): -1478.957764339
Atomization free energy at 298.15 K (kcal/mol): -1380.40057329