Molecule SMILES: C#CC(=O)OCCC=O
Rotational constants A, B, C (GHz): 5.9594, 0.59682, 0.55189
Dipole moment mu (Debye): 2.6313
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1860.5054
Zero-point vibrational energy (Hartree): 0.108502
Internal energy at 0 K (Hartree): -457.757487
Internal energy at 298.15 K (Hartree): -457.747767
Enthalpy at 298.15 K (Hartree): -457.746823
Free energy at 298.15 K (Hartree): -457.794146
Heat capacity at 298.15 K (cal/mol K): 32.323
Atomization energy at 0 K (kcal/mol): -1557.1510333201
Atomization energy at 298.15 K (kcal/mol): -1564.3837020541
Atomization enthalpy at 298.15 K (kcal/mol): -1572.6806260521
Atomization free energy at 298.15 K (kcal/mol): -1457.129863774