Molecule SMILES: CC#CC#CCC1CC1
Rotational constants A, B, C (GHz): 7.14971, 0.47099, 0.45245
Dipole moment mu (Debye): 0.2108
Isotropic polarizability alpha (Bohr^3): 104.58
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 2436.8031
Zero-point vibrational energy (Hartree): 0.157462
Internal energy at 0 K (Hartree): -348.704029
Internal energy at 298.15 K (Hartree): -348.693797
Enthalpy at 298.15 K (Hartree): -348.692853
Free energy at 298.15 K (Hartree): -348.741831
Heat capacity at 298.15 K (cal/mol K): 35.457
Atomization energy at 0 K (kcal/mol): -1932.947975659
Atomization energy at 298.15 K (kcal/mol): -1943.4154532881
Atomization enthalpy at 298.15 K (kcal/mol): -1954.084361306
Atomization free energy at 298.15 K (kcal/mol): -1807.6701963721