Molecule SMILES: C#CC(CO)(C=O)C#C
Rotational constants A, B, C (GHz): 1.58911, 1.46971, 1.3413
Dipole moment mu (Debye): 2.4666
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1124.2075
Zero-point vibrational energy (Hartree): 0.107323
Internal energy at 0 K (Hartree): -420.546181
Internal energy at 298.15 K (Hartree): -420.536159
Enthalpy at 298.15 K (Hartree): -420.535214
Free energy at 298.15 K (Hartree): -420.581284
Heat capacity at 298.15 K (cal/mol K): 35.444
Atomization energy at 0 K (kcal/mol): -1561.230469329
Atomization energy at 298.15 K (kcal/mol): -1568.274257854
Atomization enthalpy at 298.15 K (kcal/mol): -1576.570554343
Atomization free energy at 298.15 K (kcal/mol): -1460.488919451