Molecule SMILES: CC#CCC#CC(C)C
Rotational constants A, B, C (GHz): 3.71558, 0.53536, 0.48428
Dipole moment mu (Debye): 0.2513
Isotropic polarizability alpha (Bohr^3): 96.72
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 2342.2635
Zero-point vibrational energy (Hartree): 0.178929
Internal energy at 0 K (Hartree): -349.913606
Internal energy at 298.15 K (Hartree): -349.901891
Enthalpy at 298.15 K (Hartree): -349.900947
Free energy at 298.15 K (Hartree): -349.954394
Heat capacity at 298.15 K (cal/mol K): 39.625
Atomization energy at 0 K (kcal/mol): -2064.1168094381
Atomization energy at 298.15 K (kcal/mol): -2075.4307967081
Atomization enthalpy at 298.15 K (kcal/mol): -2087.285696736
Atomization free energy at 298.15 K (kcal/mol): -1927.341810253