Molecule SMILES: CC(=O)C(=O)C(=O)C#C
Rotational constants A, B, C (GHz): 3.22856, 1.08854, 0.94415
Dipole moment mu (Debye): 1.9707
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.1112
HOMO-LUMO gap (Hartree): 0.1385
Electronic spatial extent r2 (Bohr^2): 1232.5072
Zero-point vibrational energy (Hartree): 0.083661
Internal energy at 0 K (Hartree): -456.551927
Internal energy at 298.15 K (Hartree): -456.54217
Enthalpy at 298.15 K (Hartree): -456.541226
Free energy at 298.15 K (Hartree): -456.588306
Heat capacity at 298.15 K (cal/mol K): 32.292
Atomization energy at 0 K (kcal/mol): -1428.5029031941
Atomization energy at 298.15 K (kcal/mol): -1433.935248607
Atomization enthalpy at 298.15 K (kcal/mol): -1441.0461805951
Atomization free energy at 298.15 K (kcal/mol): -1341.6769929