Molecule SMILES: COC(=O)C#CCC=O
Rotational constants A, B, C (GHz): 6.28001, 0.53311, 0.5068
Dipole moment mu (Debye): 2.5165
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 2074.4281
Zero-point vibrational energy (Hartree): 0.108776
Internal energy at 0 K (Hartree): -457.766857
Internal energy at 298.15 K (Hartree): -457.756773
Enthalpy at 298.15 K (Hartree): -457.755829
Free energy at 298.15 K (Hartree): -457.80488
Heat capacity at 298.15 K (cal/mol K): 32.468
Atomization energy at 0 K (kcal/mol): -1563.0307926501
Atomization energy at 298.15 K (kcal/mol): -1570.035048108
Atomization enthalpy at 298.15 K (kcal/mol): -1578.331972106
Atomization free energy at 298.15 K (kcal/mol): -1463.8655453801