Molecule SMILES: OC(CCC#C)CC#C
Rotational constants A, B, C (GHz): 6.39573, 0.58903, 0.55926
Dipole moment mu (Debye): 1.31
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1921.398
Zero-point vibrational energy (Hartree): 0.154948
Internal energy at 0 K (Hartree): -385.821836
Internal energy at 298.15 K (Hartree): -385.811178
Enthalpy at 298.15 K (Hartree): -385.810234
Free energy at 298.15 K (Hartree): -385.858145
Heat capacity at 298.15 K (cal/mol K): 38.371
Atomization energy at 0 K (kcal/mol): -1870.1970756591
Atomization energy at 298.15 K (kcal/mol): -1880.3966069451
Atomization enthalpy at 298.15 K (kcal/mol): -1891.065514963
Atomization free energy at 298.15 K (kcal/mol): -1743.726401763