Molecule SMILES: CC(O)C(=O)C#CC#C
Rotational constants A, B, C (GHz): 4.10874, 0.72405, 0.63705
Dipole moment mu (Debye): 3.6691
Isotropic polarizability alpha (Bohr^3): 88.19
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0917
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1670.4681
Zero-point vibrational energy (Hartree): 0.10856
Internal energy at 0 K (Hartree): -420.585985
Internal energy at 298.15 K (Hartree): -420.576249
Enthalpy at 298.15 K (Hartree): -420.575304
Free energy at 298.15 K (Hartree): -420.621321
Heat capacity at 298.15 K (cal/mol K): 34.438
Atomization energy at 0 K (kcal/mol): -1586.207837565
Atomization energy at 298.15 K (kcal/mol): -1593.4310936641
Atomization enthalpy at 298.15 K (kcal/mol): -1601.727390153
Atomization free energy at 298.15 K (kcal/mol): -1485.612497284