Molecule SMILES: CC#CC1(CC1C)C#C
Rotational constants A, B, C (GHz): 1.92919, 1.2079, 0.84368
Dipole moment mu (Debye): 1.0437
Isotropic polarizability alpha (Bohr^3): 93.01
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1452.5363
Zero-point vibrational energy (Hartree): 0.155469
Internal energy at 0 K (Hartree): -348.689884
Internal energy at 298.15 K (Hartree): -348.679332
Enthalpy at 298.15 K (Hartree): -348.678388
Free energy at 298.15 K (Hartree): -348.726343
Heat capacity at 298.15 K (cal/mol K): 37.697
Atomization energy at 0 K (kcal/mol): -1924.071860854
Atomization energy at 298.15 K (kcal/mol): -1934.3385356031
Atomization enthalpy at 298.15 K (kcal/mol): -1945.007443621
Atomization free energy at 298.15 K (kcal/mol): -1797.95133698