Molecule SMILES: CCC#CC#CC#CC
Rotational constants A, B, C (GHz): 16.73278, 0.37061, 0.36505
Dipole moment mu (Debye): 0.1549
Isotropic polarizability alpha (Bohr^3): 127.46
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 2962.0326
Zero-point vibrational energy (Hartree): 0.133619
Internal energy at 0 K (Hartree): -347.507847
Internal energy at 298.15 K (Hartree): -347.497224
Enthalpy at 298.15 K (Hartree): -347.49628
Free energy at 298.15 K (Hartree): -347.548229
Heat capacity at 298.15 K (cal/mol K): 35.397
Atomization energy at 0 K (kcal/mol): -1810.1846249351
Atomization energy at 298.15 K (kcal/mol): -1818.6296410571
Atomization enthalpy at 298.15 K (kcal/mol): -1828.112557065
Atomization free energy at 298.15 K (kcal/mol): -1699.8967806401