Molecule SMILES: CC1=CC2(CC2C1)C#C
Rotational constants A, B, C (GHz): 3.39597, 1.17576, 0.99774
Dipole moment mu (Debye): 1.232
Isotropic polarizability alpha (Bohr^3): 89.65
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1249.4712
Zero-point vibrational energy (Hartree): 0.158419
Internal energy at 0 K (Hartree): -348.730407
Internal energy at 298.15 K (Hartree): -348.721848
Enthalpy at 298.15 K (Hartree): -348.720904
Free energy at 298.15 K (Hartree): -348.763128
Heat capacity at 298.15 K (cal/mol K): 33.728
Atomization energy at 0 K (kcal/mol): -1949.5004080611
Atomization energy at 298.15 K (kcal/mol): -1961.0177082471
Atomization enthalpy at 298.15 K (kcal/mol): -1971.686616265
Atomization free energy at 298.15 K (kcal/mol): -1821.0342555451