Molecule SMILES: CC(OCC#C)C#C
Rotational constants A, B, C (GHz): 4.47909, 1.00243, 0.85981
Dipole moment mu (Debye): 1.4959
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1306.3828
Zero-point vibrational energy (Hartree): 0.125776
Internal energy at 0 K (Hartree): -346.515693
Internal energy at 298.15 K (Hartree): -346.506262
Enthalpy at 298.15 K (Hartree): -346.505318
Free energy at 298.15 K (Hartree): -346.550927
Heat capacity at 298.15 K (cal/mol K): 33.114
Atomization energy at 0 K (kcal/mol): -1582.280258734
Atomization energy at 298.15 K (kcal/mol): -1590.583457822
Atomization enthalpy at 298.15 K (kcal/mol): -1599.474005334
Atomization free energy at 298.15 K (kcal/mol): -1477.63309284