Molecule SMILES: CC#CC1C(C)C1C#C
Rotational constants A, B, C (GHz): 2.13156, 1.11815, 0.92553
Dipole moment mu (Debye): 0.6508
Isotropic polarizability alpha (Bohr^3): 91.3
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1399.7373
Zero-point vibrational energy (Hartree): 0.15594
Internal energy at 0 K (Hartree): -348.691605
Internal energy at 298.15 K (Hartree): -348.681122
Enthalpy at 298.15 K (Hartree): -348.680178
Free energy at 298.15 K (Hartree): -348.728324
Heat capacity at 298.15 K (cal/mol K): 37.076
Atomization energy at 0 K (kcal/mol): -1925.151803843
Atomization energy at 298.15 K (kcal/mol): -1935.4617767131
Atomization enthalpy at 298.15 K (kcal/mol): -1946.130684731
Atomization free energy at 298.15 K (kcal/mol): -1799.194432309