Molecule SMILES: COCC#CC(C)C#C
Rotational constants A, B, C (GHz): 4.16312, 0.56265, 0.51667
Dipole moment mu (Debye): 1.0268
Isotropic polarizability alpha (Bohr^3): 88.51
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 2154.2476
Zero-point vibrational energy (Hartree): 0.155094
Internal energy at 0 K (Hartree): -385.809608
Internal energy at 298.15 K (Hartree): -385.798606
Enthalpy at 298.15 K (Hartree): -385.797661
Free energy at 298.15 K (Hartree): -385.847875
Heat capacity at 298.15 K (cal/mol K): 37.677
Atomization energy at 0 K (kcal/mol): -1862.5238956071
Atomization energy at 298.15 K (kcal/mol): -1872.507563797
Atomization enthalpy at 298.15 K (kcal/mol): -1883.175844306
Atomization free energy at 298.15 K (kcal/mol): -1737.281884333