Molecule SMILES: OC(CCC#C)C#C
Rotational constants A, B, C (GHz): 5.05243, 0.90273, 0.79919
Dipole moment mu (Debye): 1.2488
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1369.455
Zero-point vibrational energy (Hartree): 0.126788
Internal energy at 0 K (Hartree): -346.530817
Internal energy at 298.15 K (Hartree): -346.521513
Enthalpy at 298.15 K (Hartree): -346.520569
Free energy at 298.15 K (Hartree): -346.565041
Heat capacity at 298.15 K (cal/mol K): 33.382
Atomization energy at 0 K (kcal/mol): -1591.7707048501
Atomization energy at 298.15 K (kcal/mol): -1600.153597581
Atomization enthalpy at 298.15 K (kcal/mol): -1609.044145093
Atomization free energy at 298.15 K (kcal/mol): -1486.489754866