Molecule SMILES: OCC(C=O)C(O)C#C
Rotational constants A, B, C (GHz): 2.18187, 1.22481, 0.82825
Dipole moment mu (Debye): 2.458
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1335.2787
Zero-point vibrational energy (Hartree): 0.131198
Internal energy at 0 K (Hartree): -458.915314
Internal energy at 298.15 K (Hartree): -458.904748
Enthalpy at 298.15 K (Hartree): -458.903804
Free energy at 298.15 K (Hartree): -458.951803
Heat capacity at 298.15 K (cal/mol K): 36.552
Atomization energy at 0 K (kcal/mol): -1655.8462763491
Atomization energy at 298.15 K (kcal/mol): -1664.325177957
Atomization enthalpy at 298.15 K (kcal/mol): -1673.808093965
Atomization free energy at 298.15 K (kcal/mol): -1542.347468501