Molecule SMILES: CC1(CC1)CC#CC#C
Rotational constants A, B, C (GHz): 4.32801, 0.67966, 0.66603
Dipole moment mu (Debye): 1.1511
Isotropic polarizability alpha (Bohr^3): 97.64
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1744.7333
Zero-point vibrational energy (Hartree): 0.156617
Internal energy at 0 K (Hartree): -348.695372
Internal energy at 298.15 K (Hartree): -348.685599
Enthalpy at 298.15 K (Hartree): -348.684654
Free energy at 298.15 K (Hartree): -348.730347
Heat capacity at 298.15 K (cal/mol K): 36.471
Atomization energy at 0 K (kcal/mol): -1927.5156302461
Atomization energy at 298.15 K (kcal/mol): -1938.2711345061
Atomization enthalpy at 298.15 K (kcal/mol): -1948.939415015
Atomization free energy at 298.15 K (kcal/mol): -1800.4638830161