Molecule SMILES: C#CCC#CC1CCC1
Rotational constants A, B, C (GHz): 5.6863, 0.58083, 0.55098
Dipole moment mu (Debye): 0.8275
Isotropic polarizability alpha (Bohr^3): 91.66
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 2011.4046
Zero-point vibrational energy (Hartree): 0.157809
Internal energy at 0 K (Hartree): -348.680688
Internal energy at 298.15 K (Hartree): -348.671063
Enthalpy at 298.15 K (Hartree): -348.670118
Free energy at 298.15 K (Hartree): -348.717641
Heat capacity at 298.15 K (cal/mol K): 34.611
Atomization energy at 0 K (kcal/mol): -1918.30128809
Atomization energy at 298.15 K (kcal/mol): -1929.1496636821
Atomization enthalpy at 298.15 K (kcal/mol): -1939.817944191
Atomization free energy at 298.15 K (kcal/mol): -1792.4907536621