Molecule SMILES: OCC(CC#C)C#C
Rotational constants A, B, C (GHz): 3.39475, 1.35785, 1.00756
Dipole moment mu (Debye): 1.6608
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1117.816
Zero-point vibrational energy (Hartree): 0.127386
Internal energy at 0 K (Hartree): -346.530365
Internal energy at 298.15 K (Hartree): -346.521318
Enthalpy at 298.15 K (Hartree): -346.520374
Free energy at 298.15 K (Hartree): -346.563975
Heat capacity at 298.15 K (cal/mol K): 32.951
Atomization energy at 0 K (kcal/mol): -1591.4870707821
Atomization energy at 298.15 K (kcal/mol): -1600.0312333261
Atomization enthalpy at 298.15 K (kcal/mol): -1608.921780838
Atomization free energy at 298.15 K (kcal/mol): -1485.8208302721