Molecule SMILES: CC1CC=CC(C1)C#C
Rotational constants A, B, C (GHz): 2.37344, 1.33305, 1.01381
Dipole moment mu (Debye): 0.7112
Isotropic polarizability alpha (Bohr^3): 89.82
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1267.2015
Zero-point vibrational energy (Hartree): 0.182741
Internal energy at 0 K (Hartree): -349.944782
Internal energy at 298.15 K (Hartree): -349.935799
Enthalpy at 298.15 K (Hartree): -349.934855
Free energy at 298.15 K (Hartree): -349.978205
Heat capacity at 298.15 K (cal/mol K): 35.071
Atomization energy at 0 K (kcal/mol): -2083.680030022
Atomization energy at 298.15 K (kcal/mol): -2096.7083718801
Atomization enthalpy at 298.15 K (kcal/mol): -2108.563271908
Atomization free energy at 298.15 K (kcal/mol): -1942.2834270521