Molecule SMILES: C(C=O)C#CCC=O
Rotational constants A, B, C (GHz): 8.14282, 0.6128, 0.60262
Dipole moment mu (Debye): 1.8116
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1738.341
Zero-point vibrational energy (Hartree): 0.102892
Internal energy at 0 K (Hartree): -382.527084
Internal energy at 298.15 K (Hartree): -382.517906
Enthalpy at 298.15 K (Hartree): -382.516962
Free energy at 298.15 K (Hartree): -382.564564
Heat capacity at 298.15 K (cal/mol K): 29.274
Atomization energy at 0 K (kcal/mol): -1453.0949809041
Atomization energy at 298.15 K (kcal/mol): -1459.7792067721
Atomization enthalpy at 298.15 K (kcal/mol): -1467.483762274
Atomization free energy at 298.15 K (kcal/mol): -1362.9721383241