Molecule SMILES: CCC(C)(O)C(=O)C#C
Rotational constants A, B, C (GHz): 2.33838, 1.21429, 1.04867
Dipole moment mu (Debye): 2.6141
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1258.7231
Zero-point vibrational energy (Hartree): 0.154229
Internal energy at 0 K (Hartree): -423.009438
Internal energy at 298.15 K (Hartree): -422.998652
Enthalpy at 298.15 K (Hartree): -422.997708
Free energy at 298.15 K (Hartree): -423.045507
Heat capacity at 298.15 K (cal/mol K): 38.798
Atomization energy at 0 K (kcal/mol): -1851.2431663141
Atomization energy at 298.15 K (kcal/mol): -1861.361748939
Atomization enthalpy at 298.15 K (kcal/mol): -1872.030656957
Atomization free energy at 298.15 K (kcal/mol): -1724.365866586