Molecule SMILES: CC#CC1CC(C1)C#C
Rotational constants A, B, C (GHz): 6.57782, 0.6374, 0.6322
Dipole moment mu (Debye): 0.9006
Isotropic polarizability alpha (Bohr^3): 93.05
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1814.3472
Zero-point vibrational energy (Hartree): 0.157135
Internal energy at 0 K (Hartree): -348.689737
Internal energy at 298.15 K (Hartree): -348.679779
Enthalpy at 298.15 K (Hartree): -348.678835
Free energy at 298.15 K (Hartree): -348.726676
Heat capacity at 298.15 K (cal/mol K): 35.415
Atomization energy at 0 K (kcal/mol): -1923.979617031
Atomization energy at 298.15 K (kcal/mol): -1934.6190321261
Atomization enthalpy at 298.15 K (kcal/mol): -1945.287940144
Atomization free energy at 298.15 K (kcal/mol): -1798.1602974771