Molecule SMILES: CC(C#C)C#CCC=O
Rotational constants A, B, C (GHz): 3.72584, 0.59973, 0.54587
Dipole moment mu (Debye): 2.2905
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1977.6451
Zero-point vibrational energy (Hartree): 0.131377
Internal energy at 0 K (Hartree): -384.635297
Internal energy at 298.15 K (Hartree): -384.624784
Enthalpy at 298.15 K (Hartree): -384.62384
Free energy at 298.15 K (Hartree): -384.67403
Heat capacity at 298.15 K (cal/mol K): 35.801
Atomization energy at 0 K (kcal/mol): -1753.484794222
Atomization energy at 298.15 K (kcal/mol): -1761.9982088251
Atomization enthalpy at 298.15 K (kcal/mol): -1771.481124833
Atomization free energy at 298.15 K (kcal/mol): -1641.9061639141