Molecule SMILES: CC(=O)C(CCO)C#C
Rotational constants A, B, C (GHz): 2.16771, 1.04006, 0.78388
Dipole moment mu (Debye): 2.2325
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1485.1436
Zero-point vibrational energy (Hartree): 0.15494
Internal energy at 0 K (Hartree): -423.006269
Internal energy at 298.15 K (Hartree): -422.9954
Enthalpy at 298.15 K (Hartree): -422.994456
Free energy at 298.15 K (Hartree): -423.043295
Heat capacity at 298.15 K (cal/mol K): 37.879
Atomization energy at 0 K (kcal/mol): -1849.254590293
Atomization energy at 298.15 K (kcal/mol): -1859.3210896711
Atomization enthalpy at 298.15 K (kcal/mol): -1869.989997689
Atomization free energy at 298.15 K (kcal/mol): -1722.977816678