Molecule SMILES: CCC#CCC(O)C#C
Rotational constants A, B, C (GHz): 5.29212, 0.57539, 0.54006
Dipole moment mu (Debye): 1.1565
Isotropic polarizability alpha (Bohr^3): 88.26
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 2054.2653
Zero-point vibrational energy (Hartree): 0.15545
Internal energy at 0 K (Hartree): -385.827867
Internal energy at 298.15 K (Hartree): -385.816857
Enthalpy at 298.15 K (Hartree): -385.815913
Free energy at 298.15 K (Hartree): -385.866892
Heat capacity at 298.15 K (cal/mol K): 38.202
Atomization energy at 0 K (kcal/mol): -1873.9815824381
Atomization energy at 298.15 K (kcal/mol): -1883.9602305561
Atomization enthalpy at 298.15 K (kcal/mol): -1894.629138574
Atomization free energy at 298.15 K (kcal/mol): -1749.2152229861