Molecule SMILES: CCC(O)C(=O)C#CC
Rotational constants A, B, C (GHz): 2.38739, 0.9025, 0.68736
Dipole moment mu (Debye): 4.2755
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1667.3809
Zero-point vibrational energy (Hartree): 0.155459
Internal energy at 0 K (Hartree): -423.026015
Internal energy at 298.15 K (Hartree): -423.015101
Enthalpy at 298.15 K (Hartree): -423.014157
Free energy at 298.15 K (Hartree): -423.064171
Heat capacity at 298.15 K (cal/mol K): 37.227
Atomization energy at 0 K (kcal/mol): -1861.645383007
Atomization energy at 298.15 K (kcal/mol): -1871.68364448
Atomization enthalpy at 298.15 K (kcal/mol): -1882.352552498
Atomization free energy at 298.15 K (kcal/mol): -1736.077694562