Molecule SMILES: CC(C#C)C(C)C#C
Rotational constants A, B, C (GHz): 2.39919, 1.84081, 1.10127
Dipole moment mu (Debye): 0.9389
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1091.0545
Zero-point vibrational energy (Hartree): 0.150025
Internal energy at 0 K (Hartree): -310.605935
Internal energy at 298.15 K (Hartree): -310.596367
Enthalpy at 298.15 K (Hartree): -310.595423
Free energy at 298.15 K (Hartree): -310.639812
Heat capacity at 298.15 K (cal/mol K): 35.266
Atomization energy at 0 K (kcal/mol): -1775.241158761
Atomization energy at 298.15 K (kcal/mol): -1785.236122113
Atomization enthalpy at 298.15 K (kcal/mol): -1795.312661635
Atomization free energy at 298.15 K (kcal/mol): -1656.6275250541