Molecule SMILES: C(C(CO)C#CC=O)O
Rotational constants A, B, C (GHz): 3.61707, 0.64686, 0.56695
Dipole moment mu (Debye): 2.5444
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0647
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1852.2779
Zero-point vibrational energy (Hartree): 0.133271
Internal energy at 0 K (Hartree): -458.927474
Internal energy at 298.15 K (Hartree): -458.917149
Enthalpy at 298.15 K (Hartree): -458.916205
Free energy at 298.15 K (Hartree): -458.964729
Heat capacity at 298.15 K (cal/mol K): 34.891
Atomization energy at 0 K (kcal/mol): -1663.4767857891
Atomization energy at 298.15 K (kcal/mol): -1672.106917066
Atomization enthalpy at 298.15 K (kcal/mol): -1681.589833074
Atomization free energy at 298.15 K (kcal/mol): -1550.458649835