Molecule SMILES: C#CC1=CC2(CC1)CC2
Rotational constants A, B, C (GHz): 4.17714, 1.00267, 0.87595
Dipole moment mu (Debye): 0.9305
Isotropic polarizability alpha (Bohr^3): 95.63
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1350.5988
Zero-point vibrational energy (Hartree): 0.159128
Internal energy at 0 K (Hartree): -348.730889
Internal energy at 298.15 K (Hartree): -348.722419
Enthalpy at 298.15 K (Hartree): -348.721475
Free energy at 298.15 K (Hartree): -348.76405
Heat capacity at 298.15 K (cal/mol K): 33.02
Atomization energy at 0 K (kcal/mol): -1949.802867399
Atomization energy at 298.15 K (kcal/mol): -1961.3760158861
Atomization enthalpy at 298.15 K (kcal/mol): -1972.044923904
Atomization free energy at 298.15 K (kcal/mol): -1821.6128188431