Molecule SMILES: CC(=O)CC(=O)CC#C
Rotational constants A, B, C (GHz): 3.21178, 0.89189, 0.8131
Dipole moment mu (Debye): 1.9534
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1449.5348
Zero-point vibrational energy (Hartree): 0.131011
Internal energy at 0 K (Hartree): -421.829821
Internal energy at 298.15 K (Hartree): -421.819629
Enthalpy at 298.15 K (Hartree): -421.818685
Free energy at 298.15 K (Hartree): -421.8666
Heat capacity at 298.15 K (cal/mol K): 35.292
Atomization energy at 0 K (kcal/mol): -1738.874502175
Atomization energy at 298.15 K (kcal/mol): -1747.5887196581
Atomization enthalpy at 298.15 K (kcal/mol): -1757.071635666
Atomization free energy at 298.15 K (kcal/mol): -1625.813695609