Molecule SMILES: CC(O)C(=O)C(C)C#C
Rotational constants A, B, C (GHz): 2.16598, 1.26586, 1.00391
Dipole moment mu (Debye): 2.7225
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1268.059
Zero-point vibrational energy (Hartree): 0.155183
Internal energy at 0 K (Hartree): -423.012501
Internal energy at 298.15 K (Hartree): -423.002071
Enthalpy at 298.15 K (Hartree): -423.001127
Free energy at 298.15 K (Hartree): -423.048017
Heat capacity at 298.15 K (cal/mol K): 37.881
Atomization energy at 0 K (kcal/mol): -1853.165226381
Atomization energy at 298.15 K (kcal/mol): -1863.50720221
Atomization enthalpy at 298.15 K (kcal/mol): -1874.176110228
Atomization free energy at 298.15 K (kcal/mol): -1725.940914176