Molecule SMILES: OC(CC#C)C(=O)C#C
Rotational constants A, B, C (GHz): 2.75368, 1.04047, 0.79106
Dipole moment mu (Debye): 3.149
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0805
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1370.746
Zero-point vibrational energy (Hartree): 0.107973
Internal energy at 0 K (Hartree): -420.563804
Internal energy at 298.15 K (Hartree): -420.554122
Enthalpy at 298.15 K (Hartree): -420.553177
Free energy at 298.15 K (Hartree): -420.599004
Heat capacity at 298.15 K (cal/mol K): 34.512
Atomization energy at 0 K (kcal/mol): -1572.2890604361
Atomization energy at 298.15 K (kcal/mol): -1579.546202021
Atomization enthalpy at 298.15 K (kcal/mol): -1587.84249851
Atomization free energy at 298.15 K (kcal/mol): -1471.608378931