Molecule SMILES: CCC(=O)C(C=O)C#C
Rotational constants A, B, C (GHz): 2.18611, 1.17639, 0.82016
Dipole moment mu (Debye): 3.8631
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1394.0421
Zero-point vibrational energy (Hartree): 0.130629
Internal energy at 0 K (Hartree): -421.817299
Internal energy at 298.15 K (Hartree): -421.806878
Enthalpy at 298.15 K (Hartree): -421.805934
Free energy at 298.15 K (Hartree): -421.854644
Heat capacity at 298.15 K (cal/mol K): 35.511
Atomization energy at 0 K (kcal/mol): -1731.0168344771
Atomization energy at 298.15 K (kcal/mol): -1739.587352399
Atomization enthalpy at 298.15 K (kcal/mol): -1749.070268407
Atomization free energy at 298.15 K (kcal/mol): -1618.311198005