Molecule SMILES: CCC(=O)C(OC)C#C
Rotational constants A, B, C (GHz): 1.81172, 1.28531, 0.9631
Dipole moment mu (Debye): 1.5023
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1349.9739
Zero-point vibrational energy (Hartree): 0.154249
Internal energy at 0 K (Hartree): -422.994235
Internal energy at 298.15 K (Hartree): -422.983311
Enthalpy at 298.15 K (Hartree): -422.982367
Free energy at 298.15 K (Hartree): -423.031566
Heat capacity at 298.15 K (cal/mol K): 37.536
Atomization energy at 0 K (kcal/mol): -1841.7031469871
Atomization energy at 298.15 K (kcal/mol): -1851.73513337
Atomization enthalpy at 298.15 K (kcal/mol): -1862.404041388
Atomization free energy at 298.15 K (kcal/mol): -1715.617763617