Molecule SMILES: CCCC#CCC#CC
Rotational constants A, B, C (GHz): 4.014, 0.45393, 0.42417
Dipole moment mu (Debye): 0.3176
Isotropic polarizability alpha (Bohr^3): 97
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 2656.0401
Zero-point vibrational energy (Hartree): 0.179261
Internal energy at 0 K (Hartree): -349.913105
Internal energy at 298.15 K (Hartree): -349.901398
Enthalpy at 298.15 K (Hartree): -349.900453
Free energy at 298.15 K (Hartree): -349.954268
Heat capacity at 298.15 K (cal/mol K): 39.039
Atomization energy at 0 K (kcal/mol): -2063.802427429
Atomization energy at 298.15 K (kcal/mol): -2075.121434771
Atomization enthalpy at 298.15 K (kcal/mol): -2086.97570729
Atomization free energy at 298.15 K (kcal/mol): -1927.2627441191