Molecule SMILES: OCC(CC#C)OC=O
Rotational constants A, B, C (GHz): 1.78812, 1.33968, 0.83955
Dipole moment mu (Debye): 3.1478
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1347.6465
Zero-point vibrational energy (Hartree): 0.132592
Internal energy at 0 K (Hartree): -458.945232
Internal energy at 298.15 K (Hartree): -458.935332
Enthalpy at 298.15 K (Hartree): -458.934387
Free energy at 298.15 K (Hartree): -458.980875
Heat capacity at 298.15 K (cal/mol K): 34.687
Atomization energy at 0 K (kcal/mol): -1674.6200906111
Atomization energy at 298.15 K (kcal/mol): -1683.516913213
Atomization enthalpy at 298.15 K (kcal/mol): -1692.999201712
Atomization free energy at 298.15 K (kcal/mol): -1560.5904101491