Molecule SMILES: CCC(=O)C(C)(O)C#C
Rotational constants A, B, C (GHz): 2.24812, 1.16601, 1.07604
Dipole moment mu (Debye): 2.5559
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1285.9022
Zero-point vibrational energy (Hartree): 0.153661
Internal energy at 0 K (Hartree): -423.012051
Internal energy at 298.15 K (Hartree): -423.001076
Enthalpy at 298.15 K (Hartree): -423.000131
Free energy at 298.15 K (Hartree): -423.048298
Heat capacity at 298.15 K (cal/mol K): 39.22
Atomization energy at 0 K (kcal/mol): -1852.8828473311
Atomization energy at 298.15 K (kcal/mol): -1862.882830755
Atomization enthalpy at 298.15 K (kcal/mol): -1873.551111264
Atomization free energy at 298.15 K (kcal/mol): -1726.117244205