Molecule SMILES: C#CC(=O)CC#CCO
Rotational constants A, B, C (GHz): 6.87769, 0.54946, 0.52153
Dipole moment mu (Debye): 1.7228
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 2005.9992
Zero-point vibrational energy (Hartree): 0.107985
Internal energy at 0 K (Hartree): -420.559275
Internal energy at 298.15 K (Hartree): -420.548935
Enthalpy at 298.15 K (Hartree): -420.547991
Free energy at 298.15 K (Hartree): -420.597246
Heat capacity at 298.15 K (cal/mol K): 34.411
Atomization energy at 0 K (kcal/mol): -1569.4470721751
Atomization energy at 298.15 K (kcal/mol): -1576.2913128381
Atomization enthalpy at 298.15 K (kcal/mol): -1584.588236836
Atomization free energy at 298.15 K (kcal/mol): -1470.505218109