Molecule SMILES: OCC(C#C)C(O)C#C
Rotational constants A, B, C (GHz): 2.29221, 1.16359, 0.89731
Dipole moment mu (Debye): 0.7024
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1308.9378
Zero-point vibrational energy (Hartree): 0.131662
Internal energy at 0 K (Hartree): -421.7395
Internal energy at 298.15 K (Hartree): -421.729113
Enthalpy at 298.15 K (Hartree): -421.728168
Free energy at 298.15 K (Hartree): -421.774957
Heat capacity at 298.15 K (cal/mol K): 37.367
Atomization energy at 0 K (kcal/mol): -1682.1972617861
Atomization energy at 298.15 K (kcal/mol): -1690.789115014
Atomization enthalpy at 298.15 K (kcal/mol): -1700.271403513
Atomization free energy at 298.15 K (kcal/mol): -1568.3068883221