Molecule SMILES: C#CC#CC(CO)CO
Rotational constants A, B, C (GHz): 3.92709, 0.6589, 0.57808
Dipole moment mu (Debye): 3.0443
Isotropic polarizability alpha (Bohr^3): 87.76
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1827.9543
Zero-point vibrational energy (Hartree): 0.133384
Internal energy at 0 K (Hartree): -421.761561
Internal energy at 298.15 K (Hartree): -421.751488
Enthalpy at 298.15 K (Hartree): -421.750543
Free energy at 298.15 K (Hartree): -421.796984
Heat capacity at 298.15 K (cal/mol K): 36.154
Atomization energy at 0 K (kcal/mol): -1696.040737835
Atomization energy at 298.15 K (kcal/mol): -1704.829628889
Atomization enthalpy at 298.15 K (kcal/mol): -1714.311917388
Atomization free energy at 298.15 K (kcal/mol): -1582.129029065