Molecule SMILES: CC(CO)(C#C)C#C
Rotational constants A, B, C (GHz): 2.10775, 1.87763, 1.57809
Dipole moment mu (Debye): 1.9341
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 950.601
Zero-point vibrational energy (Hartree): 0.125861
Internal energy at 0 K (Hartree): -346.522311
Internal energy at 298.15 K (Hartree): -346.512706
Enthalpy at 298.15 K (Hartree): -346.511762
Free energy at 298.15 K (Hartree): -346.555988
Heat capacity at 298.15 K (cal/mol K): 34.63
Atomization energy at 0 K (kcal/mol): -1586.433113296
Atomization energy at 298.15 K (kcal/mol): -1594.627125818
Atomization enthalpy at 298.15 K (kcal/mol): -1603.51767333
Atomization free energy at 298.15 K (kcal/mol): -1480.808915889