Molecule SMILES: C#CC1C(C#C)C1C#C
Rotational constants A, B, C (GHz): 1.68774, 1.68764, 1.27488
Dipole moment mu (Debye): 0.6392
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1096.416
Zero-point vibrational energy (Hartree): 0.108617
Internal energy at 0 K (Hartree): -346.233579
Internal energy at 298.15 K (Hartree): -346.224432
Enthalpy at 298.15 K (Hartree): -346.223488
Free energy at 298.15 K (Hartree): -346.26735
Heat capacity at 298.15 K (cal/mol K): 34.234
Atomization energy at 0 K (kcal/mol): -1638.4216064371
Atomization energy at 298.15 K (kcal/mol): -1646.0157203551
Atomization enthalpy at 298.15 K (kcal/mol): -1654.312644353
Atomization free energy at 298.15 K (kcal/mol): -1537.3562619151