Molecule SMILES: CC(=O)C(=O)CCC#C
Rotational constants A, B, C (GHz): 4.311, 0.73238, 0.63322
Dipole moment mu (Debye): 0.7242
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0876
HOMO-LUMO gap (Hartree): 0.1566
Electronic spatial extent r2 (Bohr^2): 1700.2989
Zero-point vibrational energy (Hartree): 0.130869
Internal energy at 0 K (Hartree): -421.828637
Internal energy at 298.15 K (Hartree): -421.818201
Enthalpy at 298.15 K (Hartree): -421.817257
Free energy at 298.15 K (Hartree): -421.865915
Heat capacity at 298.15 K (cal/mol K): 35.548
Atomization energy at 0 K (kcal/mol): -1738.1315315191
Atomization energy at 298.15 K (kcal/mol): -1746.6926368061
Atomization enthalpy at 298.15 K (kcal/mol): -1756.175552814
Atomization free energy at 298.15 K (kcal/mol): -1625.383851944