Molecule SMILES: CCC(O)(C#C)C(C)=O
Rotational constants A, B, C (GHz): 1.75481, 1.54955, 1.19917
Dipole moment mu (Debye): 2.6165
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1187.9989
Zero-point vibrational energy (Hartree): 0.153717
Internal energy at 0 K (Hartree): -423.011296
Internal energy at 298.15 K (Hartree): -423.000359
Enthalpy at 298.15 K (Hartree): -422.999414
Free energy at 298.15 K (Hartree): -423.047186
Heat capacity at 298.15 K (cal/mol K): 39.232
Atomization energy at 0 K (kcal/mol): -1852.4090780361
Atomization energy at 298.15 K (kcal/mol): -1862.432906802
Atomization enthalpy at 298.15 K (kcal/mol): -1873.101187311
Atomization free energy at 298.15 K (kcal/mol): -1725.419454197