Molecule SMILES: CCC#CCC#CCO
Rotational constants A, B, C (GHz): 6.75789, 0.41803, 0.39755
Dipole moment mu (Debye): 1.5014
Isotropic polarizability alpha (Bohr^3): 90.42
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 2706.5801
Zero-point vibrational energy (Hartree): 0.156036
Internal energy at 0 K (Hartree): -385.82624
Internal energy at 298.15 K (Hartree): -385.814894
Enthalpy at 298.15 K (Hartree): -385.813949
Free energy at 298.15 K (Hartree): -385.866869
Heat capacity at 298.15 K (cal/mol K): 37.602
Atomization energy at 0 K (kcal/mol): -1872.960625295
Atomization energy at 298.15 K (kcal/mol): -1882.7284303891
Atomization enthalpy at 298.15 K (kcal/mol): -1893.396710898
Atomization free energy at 298.15 K (kcal/mol): -1749.2007902791