Molecule SMILES: OC(CCCC#C)C#C
Rotational constants A, B, C (GHz): 5.37367, 0.5711, 0.53149
Dipole moment mu (Debye): 1.6599
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 2001.688
Zero-point vibrational energy (Hartree): 0.155155
Internal energy at 0 K (Hartree): -385.819077
Internal energy at 298.15 K (Hartree): -385.808395
Enthalpy at 298.15 K (Hartree): -385.807451
Free energy at 298.15 K (Hartree): -385.855581
Heat capacity at 298.15 K (cal/mol K): 38.264
Atomization energy at 0 K (kcal/mol): -1868.465778328
Atomization energy at 298.15 K (kcal/mol): -1878.650249398
Atomization enthalpy at 298.15 K (kcal/mol): -1889.319157416
Atomization free energy at 298.15 K (kcal/mol): -1742.117468687