Molecule SMILES: CC(CC=O)C(O)C#C
Rotational constants A, B, C (GHz): 3.63802, 0.78981, 0.73921
Dipole moment mu (Debye): 3.0236
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1546.0561
Zero-point vibrational energy (Hartree): 0.15448
Internal energy at 0 K (Hartree): -422.997069
Internal energy at 298.15 K (Hartree): -422.986305
Enthalpy at 298.15 K (Hartree): -422.985361
Free energy at 298.15 K (Hartree): -423.033765
Heat capacity at 298.15 K (cal/mol K): 37.762
Atomization energy at 0 K (kcal/mol): -1843.4815074931
Atomization energy at 298.15 K (kcal/mol): -1853.6138953161
Atomization enthalpy at 298.15 K (kcal/mol): -1864.2828033341
Atomization free energy at 298.15 K (kcal/mol): -1716.997655908