Molecule SMILES: COCC(C)C#CC#C
Rotational constants A, B, C (GHz): 4.23834, 0.58882, 0.53164
Dipole moment mu (Debye): 1.2849
Isotropic polarizability alpha (Bohr^3): 95.79
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 2043.5551
Zero-point vibrational energy (Hartree): 0.15563
Internal energy at 0 K (Hartree): -385.830092
Internal energy at 298.15 K (Hartree): -385.81936
Enthalpy at 298.15 K (Hartree): -385.818415
Free energy at 298.15 K (Hartree): -385.866574
Heat capacity at 298.15 K (cal/mol K): 37.611
Atomization energy at 0 K (kcal/mol): -1875.377789963
Atomization energy at 298.15 K (kcal/mol): -1885.530885583
Atomization enthalpy at 298.15 K (kcal/mol): -1896.199166092
Atomization free energy at 298.15 K (kcal/mol): -1749.0156751241