Molecule SMILES: CC1=CC2CC2(C1)C#C
Rotational constants A, B, C (GHz): 3.54178, 1.16431, 0.99431
Dipole moment mu (Debye): 0.9869
Isotropic polarizability alpha (Bohr^3): 89.3
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1246.4832
Zero-point vibrational energy (Hartree): 0.158418
Internal energy at 0 K (Hartree): -348.730643
Internal energy at 298.15 K (Hartree): -348.722097
Enthalpy at 298.15 K (Hartree): -348.721152
Free energy at 298.15 K (Hartree): -348.763356
Heat capacity at 298.15 K (cal/mol K): 33.683
Atomization energy at 0 K (kcal/mol): -1949.648500185
Atomization energy at 298.15 K (kcal/mol): -1961.1739579881
Atomization enthalpy at 298.15 K (kcal/mol): -1971.842238497
Atomization free energy at 298.15 K (kcal/mol): -1821.177327597