Molecule SMILES: CCC(C)CC#CC#C
Rotational constants A, B, C (GHz): 5.45111, 0.54459, 0.52132
Dipole moment mu (Debye): 1.3517
Isotropic polarizability alpha (Bohr^3): 102.15
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 2142.1158
Zero-point vibrational energy (Hartree): 0.179294
Internal energy at 0 K (Hartree): -349.916258
Internal energy at 298.15 K (Hartree): -349.905354
Enthalpy at 298.15 K (Hartree): -349.90441
Free energy at 298.15 K (Hartree): -349.952774
Heat capacity at 298.15 K (cal/mol K): 39.376
Atomization energy at 0 K (kcal/mol): -2065.7809633061
Atomization energy at 298.15 K (kcal/mol): -2077.6038603751
Atomization enthalpy at 298.15 K (kcal/mol): -2089.458760403
Atomization free energy at 298.15 K (kcal/mol): -1926.325245673