Molecule SMILES: OC(CC#C)C(O)C=O
Rotational constants A, B, C (GHz): 4.47949, 0.80305, 0.76353
Dipole moment mu (Debye): 1.8658
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1472.7429
Zero-point vibrational energy (Hartree): 0.132029
Internal energy at 0 K (Hartree): -458.931376
Internal energy at 298.15 K (Hartree): -458.921554
Enthalpy at 298.15 K (Hartree): -458.92061
Free energy at 298.15 K (Hartree): -458.966571
Heat capacity at 298.15 K (cal/mol K): 35.306
Atomization energy at 0 K (kcal/mol): -1665.9253259071
Atomization energy at 298.15 K (kcal/mol): -1674.871094211
Atomization enthalpy at 298.15 K (kcal/mol): -1684.354010219
Atomization free energy at 298.15 K (kcal/mol): -1551.614521413