Molecule SMILES: CC1C=CC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.19038, 1.71313, 1.39209
Dipole moment mu (Debye): 0.8305
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1045.4942
Zero-point vibrational energy (Hartree): 0.159206
Internal energy at 0 K (Hartree): -348.718788
Internal energy at 298.15 K (Hartree): -348.710515
Enthalpy at 298.15 K (Hartree): -348.70957
Free energy at 298.15 K (Hartree): -348.751163
Heat capacity at 298.15 K (cal/mol K): 32.849
Atomization energy at 0 K (kcal/mol): -1942.2093809901
Atomization energy at 298.15 K (kcal/mol): -1953.9061487501
Atomization enthalpy at 298.15 K (kcal/mol): -1964.574429259
Atomization free energy at 298.15 K (kcal/mol): -1813.5261103601