Molecule SMILES: CC(O)(CCC=O)C#C
Rotational constants A, B, C (GHz): 3.22421, 0.76557, 0.71897
Dipole moment mu (Debye): 2.9223
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1604.5849
Zero-point vibrational energy (Hartree): 0.154213
Internal energy at 0 K (Hartree): -423.00071
Internal energy at 298.15 K (Hartree): -422.990055
Enthalpy at 298.15 K (Hartree): -422.989111
Free energy at 298.15 K (Hartree): -423.036943
Heat capacity at 298.15 K (cal/mol K): 38.143
Atomization energy at 0 K (kcal/mol): -1845.7662677621
Atomization energy at 298.15 K (kcal/mol): -1855.967054066
Atomization enthalpy at 298.15 K (kcal/mol): -1866.635962084
Atomization free energy at 298.15 K (kcal/mol): -1718.99187951