Molecule SMILES: CC(=O)OCC(O)C#C
Rotational constants A, B, C (GHz): 4.37539, 0.84783, 0.8108
Dipole moment mu (Debye): 2.2038
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1440.7698
Zero-point vibrational energy (Hartree): 0.132365
Internal energy at 0 K (Hartree): -458.959747
Internal energy at 298.15 K (Hartree): -458.949675
Enthalpy at 298.15 K (Hartree): -458.948731
Free energy at 298.15 K (Hartree): -458.995792
Heat capacity at 298.15 K (cal/mol K): 35.285
Atomization energy at 0 K (kcal/mol): -1683.7283837461
Atomization energy at 298.15 K (kcal/mol): -1692.5172748001
Atomization enthalpy at 298.15 K (kcal/mol): -1702.000190808
Atomization free energy at 298.15 K (kcal/mol): -1569.950961902