Molecule SMILES: CC#CC(C)CC#C
Rotational constants A, B, C (GHz): 5.76824, 0.83757, 0.75692
Dipole moment mu (Debye): 0.8357
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1503.3938
Zero-point vibrational energy (Hartree): 0.150288
Internal energy at 0 K (Hartree): -310.619798
Internal energy at 298.15 K (Hartree): -310.60972
Enthalpy at 298.15 K (Hartree): -310.608776
Free energy at 298.15 K (Hartree): -310.656303
Heat capacity at 298.15 K (cal/mol K): 34.779
Atomization energy at 0 K (kcal/mol): -1783.940316028
Atomization energy at 298.15 K (kcal/mol): -1793.61524979
Atomization enthalpy at 298.15 K (kcal/mol): -1803.691789312
Atomization free energy at 298.15 K (kcal/mol): -1666.975775973