Molecule SMILES: OC1C(C#C)C1C#C
Rotational constants A, B, C (GHz): 2.51467, 2.00523, 1.53612
Dipole moment mu (Debye): 1.0131
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 875.6276
Zero-point vibrational energy (Hartree): 0.103602
Internal energy at 0 K (Hartree): -345.313538
Internal energy at 298.15 K (Hartree): -345.305019
Enthalpy at 298.15 K (Hartree): -345.304075
Free energy at 298.15 K (Hartree): -345.346692
Heat capacity at 298.15 K (cal/mol K): 30.895
Atomization energy at 0 K (kcal/mol): -1455.768796753
Atomization energy at 298.15 K (kcal/mol): -1462.867178561
Atomization enthalpy at 298.15 K (kcal/mol): -1470.571734063
Atomization free energy at 298.15 K (kcal/mol): -1363.187373911