Molecule SMILES: CC#CC#CC1CCC1
Rotational constants A, B, C (GHz): 8.20143, 0.49008, 0.48
Dipole moment mu (Debye): 0.2233
Isotropic polarizability alpha (Bohr^3): 107.28
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 2329.0243
Zero-point vibrational energy (Hartree): 0.158325
Internal energy at 0 K (Hartree): -348.708682
Internal energy at 298.15 K (Hartree): -348.698795
Enthalpy at 298.15 K (Hartree): -348.697851
Free energy at 298.15 K (Hartree): -348.746752
Heat capacity at 298.15 K (cal/mol K): 34.423
Atomization energy at 0 K (kcal/mol): -1935.8677750361
Atomization energy at 298.15 K (kcal/mol): -1946.5517432701
Atomization enthalpy at 298.15 K (kcal/mol): -1957.220651288
Atomization free energy at 298.15 K (kcal/mol): -1810.7581681611