Molecule SMILES: CC#CC12C3C4C3C1C24
Rotational constants A, B, C (GHz): 5.78275, 0.90868, 0.88968
Dipole moment mu (Debye): 0.0378
Isotropic polarizability alpha (Bohr^3): 88.37
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1366.1741
Zero-point vibrational energy (Hartree): 0.134791
Internal energy at 0 K (Hartree): -347.420867
Internal energy at 298.15 K (Hartree): -347.412884
Enthalpy at 298.15 K (Hartree): -347.411939
Free energy at 298.15 K (Hartree): -347.454768
Heat capacity at 298.15 K (cal/mol K): 29.996
Atomization energy at 0 K (kcal/mol): -1755.603892115
Atomization energy at 298.15 K (kcal/mol): -1765.7055319971
Atomization enthalpy at 298.15 K (kcal/mol): -1775.187820496
Atomization free energy at 298.15 K (kcal/mol): -1641.2491619911