Molecule SMILES: C(C#CC=O)C#CC=O
Rotational constants A, B, C (GHz): 7.28089, 0.44308, 0.41873
Dipole moment mu (Debye): 0.0308
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.075
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 2356.2522
Zero-point vibrational energy (Hartree): 0.08516
Internal energy at 0 K (Hartree): -419.371396
Internal energy at 298.15 K (Hartree): -419.361479
Enthalpy at 298.15 K (Hartree): -419.360535
Free energy at 298.15 K (Hartree): -419.409878
Heat capacity at 298.15 K (cal/mol K): 31.006
Atomization energy at 0 K (kcal/mol): -1451.8939286781
Atomization energy at 298.15 K (kcal/mol): -1457.2265001601
Atomization enthalpy at 298.15 K (kcal/mol): -1464.337432148
Atomization free energy at 298.15 K (kcal/mol): -1366.643693483