Molecule SMILES: C#CC#CC1(CC1)C#C
Rotational constants A, B, C (GHz): 3.31976, 0.8391, 0.70681
Dipole moment mu (Debye): 1.3751
Isotropic polarizability alpha (Bohr^3): 97.18
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1553.2744
Zero-point vibrational energy (Hartree): 0.109214
Internal energy at 0 K (Hartree): -346.25045
Internal energy at 298.15 K (Hartree): -346.241288
Enthalpy at 298.15 K (Hartree): -346.240344
Free energy at 298.15 K (Hartree): -346.284508
Heat capacity at 298.15 K (cal/mol K): 34.162
Atomization energy at 0 K (kcal/mol): -1649.008310776
Atomization energy at 298.15 K (kcal/mol): -1656.5930120591
Atomization enthalpy at 298.15 K (kcal/mol): -1664.889936057
Atomization free energy at 298.15 K (kcal/mol): -1548.1230613371