Molecule SMILES: CC#CC1C2C3CC1C23
Rotational constants A, B, C (GHz): 4.35867, 0.96222, 0.92498
Dipole moment mu (Debye): 0.0796
Isotropic polarizability alpha (Bohr^3): 87.91
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1357.8049
Zero-point vibrational energy (Hartree): 0.159603
Internal energy at 0 K (Hartree): -348.67997
Internal energy at 298.15 K (Hartree): -348.671669
Enthalpy at 298.15 K (Hartree): -348.670725
Free energy at 298.15 K (Hartree): -348.71442
Heat capacity at 298.15 K (cal/mol K): 31.161
Atomization energy at 0 K (kcal/mol): -1917.8507366281
Atomization energy at 298.15 K (kcal/mol): -1929.5299341361
Atomization enthalpy at 298.15 K (kcal/mol): -1940.198842154
Atomization free energy at 298.15 K (kcal/mol): -1790.4695471731