Molecule SMILES: C#CC1C2CC2C1C#C
Rotational constants A, B, C (GHz): 1.93085, 1.91261, 1.197
Dipole moment mu (Debye): 0.9854
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1073.6564
Zero-point vibrational energy (Hartree): 0.134193
Internal energy at 0 K (Hartree): -347.452253
Internal energy at 298.15 K (Hartree): -347.443817
Enthalpy at 298.15 K (Hartree): -347.442873
Free energy at 298.15 K (Hartree): -347.485195
Heat capacity at 298.15 K (cal/mol K): 32.689
Atomization energy at 0 K (kcal/mol): -1775.298889589
Atomization energy at 298.15 K (kcal/mol): -1785.1162678941
Atomization enthalpy at 298.15 K (kcal/mol): -1794.599183902
Atomization free energy at 298.15 K (kcal/mol): -1660.342378334