Molecule SMILES: CC(O)C(OC=O)C#C
Rotational constants A, B, C (GHz): 2.11754, 1.18501, 0.79437
Dipole moment mu (Debye): 3.0875
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1389.4849
Zero-point vibrational energy (Hartree): 0.131495
Internal energy at 0 K (Hartree): -458.94409
Internal energy at 298.15 K (Hartree): -458.933877
Enthalpy at 298.15 K (Hartree): -458.932933
Free energy at 298.15 K (Hartree): -458.980267
Heat capacity at 298.15 K (cal/mol K): 35.692
Atomization energy at 0 K (kcal/mol): -1673.9034753331
Atomization energy at 298.15 K (kcal/mol): -1682.603887618
Atomization enthalpy at 298.15 K (kcal/mol): -1692.0868036261
Atomization free energy at 298.15 K (kcal/mol): -1560.2088846771