Molecule SMILES: CC(O)C(=O)C(=O)C#C
Rotational constants A, B, C (GHz): 3.16486, 1.07864, 0.87907
Dipole moment mu (Debye): 2.2399
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.1154
HOMO-LUMO gap (Hartree): 0.1535
Electronic spatial extent r2 (Bohr^2): 1286.075
Zero-point vibrational energy (Hartree): 0.108033
Internal energy at 0 K (Hartree): -457.745579
Internal energy at 298.15 K (Hartree): -457.735788
Enthalpy at 298.15 K (Hartree): -457.734844
Free energy at 298.15 K (Hartree): -457.781052
Heat capacity at 298.15 K (cal/mol K): 34.134
Atomization energy at 0 K (kcal/mol): -1549.6786561481
Atomization energy at 298.15 K (kcal/mol): -1556.8667717431
Atomization enthalpy at 298.15 K (kcal/mol): -1565.1636957411
Atomization free energy at 298.15 K (kcal/mol): -1448.913260928