Molecule SMILES: CC#CC(=O)C(=O)OC
Rotational constants A, B, C (GHz): 3.98016, 0.81188, 0.68007
Dipole moment mu (Debye): 2.0103
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0853
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 1619.3092
Zero-point vibrational energy (Hartree): 0.108734
Internal energy at 0 K (Hartree): -457.773961
Internal energy at 298.15 K (Hartree): -457.763614
Enthalpy at 298.15 K (Hartree): -457.762669
Free energy at 298.15 K (Hartree): -457.812445
Heat capacity at 298.15 K (cal/mol K): 33.147
Atomization energy at 0 K (kcal/mol): -1567.488616586
Atomization energy at 298.15 K (kcal/mol): -1574.327837177
Atomization enthalpy at 298.15 K (kcal/mol): -1582.624133666
Atomization free energy at 298.15 K (kcal/mol): -1468.6126509651