Molecule SMILES: C(C#CCO)C#CC=O
Rotational constants A, B, C (GHz): 7.08494, 0.4278, 0.40546
Dipole moment mu (Debye): 4.021
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 2492.3767
Zero-point vibrational energy (Hartree): 0.108694
Internal energy at 0 K (Hartree): -420.55685
Internal energy at 298.15 K (Hartree): -420.546273
Enthalpy at 298.15 K (Hartree): -420.545329
Free energy at 298.15 K (Hartree): -420.597222
Heat capacity at 298.15 K (cal/mol K): 33.686
Atomization energy at 0 K (kcal/mol): -1567.9253628501
Atomization energy at 298.15 K (kcal/mol): -1574.6208838801
Atomization enthalpy at 298.15 K (kcal/mol): -1582.917807878
Atomization free energy at 298.15 K (kcal/mol): -1470.4901578931