Molecule SMILES: C#CC(CCO)C#C
Rotational constants A, B, C (GHz): 2.79615, 1.26331, 0.91069
Dipole moment mu (Debye): 1.4739
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1227.8933
Zero-point vibrational energy (Hartree): 0.126838
Internal energy at 0 K (Hartree): -346.522478
Internal energy at 298.15 K (Hartree): -346.513059
Enthalpy at 298.15 K (Hartree): -346.512114
Free energy at 298.15 K (Hartree): -346.556832
Heat capacity at 298.15 K (cal/mol K): 33.407
Atomization energy at 0 K (kcal/mol): -1586.537907299
Atomization energy at 298.15 K (kcal/mol): -1594.848636495
Atomization enthalpy at 298.15 K (kcal/mol): -1603.738556498
Atomization free energy at 298.15 K (kcal/mol): -1481.338533485