Molecule SMILES: CC(O)(C#C)C(O)CO
Rotational constants A, B, C (GHz): 2.16524, 1.23248, 1.10096
Dipole moment mu (Debye): 2.7465
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1226.2045
Zero-point vibrational energy (Hartree): 0.154952
Internal energy at 0 K (Hartree): -460.109445
Internal energy at 298.15 K (Hartree): -460.098848
Enthalpy at 298.15 K (Hartree): -460.097904
Free energy at 298.15 K (Hartree): -460.14447
Heat capacity at 298.15 K (cal/mol K): 39.637
Atomization energy at 0 K (kcal/mol): -1777.3226061141
Atomization energy at 298.15 K (kcal/mol): -1787.559160431
Atomization enthalpy at 298.15 K (kcal/mol): -1798.2280684491
Atomization free energy at 298.15 K (kcal/mol): -1649.534163318