Molecule SMILES: CC(=O)CC(CO)C#C
Rotational constants A, B, C (GHz): 2.19469, 1.11897, 0.77067
Dipole moment mu (Debye): 4.286
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1464.6629
Zero-point vibrational energy (Hartree): 0.155593
Internal energy at 0 K (Hartree): -423.011799
Internal energy at 298.15 K (Hartree): -423.001457
Enthalpy at 298.15 K (Hartree): -423.000513
Free energy at 298.15 K (Hartree): -423.047856
Heat capacity at 298.15 K (cal/mol K): 36.957
Atomization energy at 0 K (kcal/mol): -1852.7247150631
Atomization energy at 298.15 K (kcal/mol): -1863.1219116841
Atomization enthalpy at 298.15 K (kcal/mol): -1873.790819702
Atomization free energy at 298.15 K (kcal/mol): -1725.8398852271