Molecule SMILES: CC#CC1C2CC1C=C2
Rotational constants A, B, C (GHz): 5.20674, 0.86943, 0.86554
Dipole moment mu (Debye): 0.4742
Isotropic polarizability alpha (Bohr^3): 90.74
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1430.3957
Zero-point vibrational energy (Hartree): 0.159698
Internal energy at 0 K (Hartree): -348.697251
Internal energy at 298.15 K (Hartree): -348.688874
Enthalpy at 298.15 K (Hartree): -348.68793
Free energy at 298.15 K (Hartree): -348.731721
Heat capacity at 298.15 K (cal/mol K): 31.642
Atomization energy at 0 K (kcal/mol): -1928.694719657
Atomization energy at 298.15 K (kcal/mol): -1940.3262264811
Atomization enthalpy at 298.15 K (kcal/mol): -1950.995134499
Atomization free energy at 298.15 K (kcal/mol): -1801.3260803821