Molecule SMILES: CC(C)C#CC#CCO
Rotational constants A, B, C (GHz): 5.98449, 0.44127, 0.4197
Dipole moment mu (Debye): 1.2409
Isotropic polarizability alpha (Bohr^3): 102.37
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 2595.7246
Zero-point vibrational energy (Hartree): 0.156299
Internal energy at 0 K (Hartree): -385.842662
Internal energy at 298.15 K (Hartree): -385.831602
Enthalpy at 298.15 K (Hartree): -385.830658
Free energy at 298.15 K (Hartree): -385.881863
Heat capacity at 298.15 K (cal/mol K): 37.774
Atomization energy at 0 K (kcal/mol): -1883.2655780931
Atomization energy at 298.15 K (kcal/mol): -1893.2128507611
Atomization enthalpy at 298.15 K (kcal/mol): -1903.881758779
Atomization free energy at 298.15 K (kcal/mol): -1758.6096602251