Molecule SMILES: CC#CCC1(CC1)C#C
Rotational constants A, B, C (GHz): 2.59774, 0.94387, 0.79329
Dipole moment mu (Debye): 0.6477
Isotropic polarizability alpha (Bohr^3): 90.05
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1532.637
Zero-point vibrational energy (Hartree): 0.155957
Internal energy at 0 K (Hartree): -348.686385
Internal energy at 298.15 K (Hartree): -348.676037
Enthalpy at 298.15 K (Hartree): -348.675092
Free energy at 298.15 K (Hartree): -348.723599
Heat capacity at 298.15 K (cal/mol K): 36.847
Atomization energy at 0 K (kcal/mol): -1921.876206863
Atomization energy at 298.15 K (kcal/mol): -1932.2708934481
Atomization enthalpy at 298.15 K (kcal/mol): -1942.939173957
Atomization free energy at 298.15 K (kcal/mol): -1796.229452284