Molecule SMILES: OCCC(O)(C=O)C#C
Rotational constants A, B, C (GHz): 2.26423, 1.06754, 0.94209
Dipole moment mu (Debye): 2.5746
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1319.6371
Zero-point vibrational energy (Hartree): 0.130718
Internal energy at 0 K (Hartree): -458.918095
Internal energy at 298.15 K (Hartree): -458.907474
Enthalpy at 298.15 K (Hartree): -458.90653
Free energy at 298.15 K (Hartree): -458.954111
Heat capacity at 298.15 K (cal/mol K): 37.148
Atomization energy at 0 K (kcal/mol): -1657.5913788781
Atomization energy at 298.15 K (kcal/mol): -1666.035767491
Atomization enthalpy at 298.15 K (kcal/mol): -1675.518683499
Atomization free energy at 298.15 K (kcal/mol): -1543.7957592731