Molecule SMILES: CC#CC1(CC1)C#CC
Rotational constants A, B, C (GHz): 2.17093, 0.89479, 0.67236
Dipole moment mu (Debye): 0.0696
Isotropic polarizability alpha (Bohr^3): 96.02
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1742.5493
Zero-point vibrational energy (Hartree): 0.155866
Internal energy at 0 K (Hartree): -348.697198
Internal energy at 298.15 K (Hartree): -348.686251
Enthalpy at 298.15 K (Hartree): -348.685306
Free energy at 298.15 K (Hartree): -348.736839
Heat capacity at 298.15 K (cal/mol K): 37.112
Atomization energy at 0 K (kcal/mol): -1928.6614616801
Atomization energy at 298.15 K (kcal/mol): -1938.6802703741
Atomization enthalpy at 298.15 K (kcal/mol): -1949.348550883
Atomization free energy at 298.15 K (kcal/mol): -1804.537671444