Molecule SMILES: COCCC(C#C)C#C
Rotational constants A, B, C (GHz): 2.75546, 0.79132, 0.63732
Dipole moment mu (Debye): 1.1403
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1742.5992
Zero-point vibrational energy (Hartree): 0.154865
Internal energy at 0 K (Hartree): -385.803675
Internal energy at 298.15 K (Hartree): -385.79292
Enthalpy at 298.15 K (Hartree): -385.791975
Free energy at 298.15 K (Hartree): -385.840335
Heat capacity at 298.15 K (cal/mol K): 37.753
Atomization energy at 0 K (kcal/mol): -1858.80088471
Atomization energy at 298.15 K (kcal/mol): -1868.9395476231
Atomization enthalpy at 298.15 K (kcal/mol): -1879.607828132
Atomization free energy at 298.15 K (kcal/mol): -1732.5504664731