Molecule SMILES: C(=O)C#CC#CC=O
Rotational constants A, B, C (GHz): 24.20402, 0.54562, 0.54412
Dipole moment mu (Debye): 2.4353
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.289
LUMO energy (Hartree): -0.1069
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 1835.6311
Zero-point vibrational energy (Hartree): 0.057428
Internal energy at 0 K (Hartree): -380.094052
Internal energy at 298.15 K (Hartree): -380.08581
Enthalpy at 298.15 K (Hartree): -380.084866
Free energy at 298.15 K (Hartree): -380.128183
Heat capacity at 298.15 K (cal/mol K): 25.708
Atomization energy at 0 K (kcal/mol): -1182.048743444
Atomization energy at 298.15 K (kcal/mol): -1185.7661067601
Atomization enthalpy at 298.15 K (kcal/mol): -1191.098678242
Atomization free energy at 298.15 K (kcal/mol): -1116.566296767