Molecule SMILES: OCC#CC(O)C#C
Rotational constants A, B, C (GHz): 3.73396, 0.92049, 0.7942
Dipole moment mu (Debye): 2.1589
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1392.2483
Zero-point vibrational energy (Hartree): 0.103509
Internal energy at 0 K (Hartree): -382.447249
Internal energy at 298.15 K (Hartree): -382.437832
Enthalpy at 298.15 K (Hartree): -382.436888
Free energy at 298.15 K (Hartree): -382.48283
Heat capacity at 298.15 K (cal/mol K): 31.966
Atomization energy at 0 K (kcal/mol): -1402.9977998891
Atomization energy at 298.15 K (kcal/mol): -1409.5320511061
Atomization enthalpy at 298.15 K (kcal/mol): -1417.236606608
Atomization free energy at 298.15 K (kcal/mol): -1311.683317718