Molecule SMILES: CC1CCC1C#CC#C
Rotational constants A, B, C (GHz): 4.14464, 0.75503, 0.68311
Dipole moment mu (Debye): 1.3704
Isotropic polarizability alpha (Bohr^3): 99.6
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1662.6736
Zero-point vibrational energy (Hartree): 0.157726
Internal energy at 0 K (Hartree): -348.697866
Internal energy at 298.15 K (Hartree): -348.688419
Enthalpy at 298.15 K (Hartree): -348.687475
Free energy at 298.15 K (Hartree): -348.732434
Heat capacity at 298.15 K (cal/mol K): 35.225
Atomization energy at 0 K (kcal/mol): -1929.080637692
Atomization energy at 298.15 K (kcal/mol): -1940.0407098861
Atomization enthalpy at 298.15 K (kcal/mol): -1950.709617904
Atomization free energy at 298.15 K (kcal/mol): -1801.7734942991