Molecule SMILES: CC#CC(CCO)C#C
Rotational constants A, B, C (GHz): 2.2712, 0.78922, 0.60928
Dipole moment mu (Debye): 0.7874
Isotropic polarizability alpha (Bohr^3): 86.73
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1833.0275
Zero-point vibrational energy (Hartree): 0.155135
Internal energy at 0 K (Hartree): -385.822813
Internal energy at 298.15 K (Hartree): -385.811494
Enthalpy at 298.15 K (Hartree): -385.81055
Free energy at 298.15 K (Hartree): -385.861455
Heat capacity at 298.15 K (cal/mol K): 38.491
Atomization energy at 0 K (kcal/mol): -1870.8101519521
Atomization energy at 298.15 K (kcal/mol): -1880.5948997891
Atomization enthalpy at 298.15 K (kcal/mol): -1891.263807807
Atomization free energy at 298.15 K (kcal/mol): -1745.8034565531