Molecule SMILES: C(C=O)C#CC#CC=O
Rotational constants A, B, C (GHz): 12.00054, 0.40045, 0.39246
Dipole moment mu (Debye): 2.6986
Isotropic polarizability alpha (Bohr^3): 93.95
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0904
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 2534.0989
Zero-point vibrational energy (Hartree): 0.085231
Internal energy at 0 K (Hartree): -419.388363
Internal energy at 298.15 K (Hartree): -419.378672
Enthalpy at 298.15 K (Hartree): -419.377728
Free energy at 298.15 K (Hartree): -419.425873
Heat capacity at 298.15 K (cal/mol K): 30.909
Atomization energy at 0 K (kcal/mol): -1462.5408738811
Atomization energy at 298.15 K (kcal/mol): -1468.0152623971
Atomization enthalpy at 298.15 K (kcal/mol): -1475.126194385
Atomization free energy at 298.15 K (kcal/mol): -1376.6806999381