Molecule SMILES: CC#CC(O)CO
Rotational constants A, B, C (GHz): 6.83111, 1.1566, 1.03219
Dipole moment mu (Debye): 3.0776
Isotropic polarizability alpha (Bohr^3): 62.31
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1112.4838
Zero-point vibrational energy (Hartree): 0.122947
Internal energy at 0 K (Hartree): -345.621773
Internal energy at 298.15 K (Hartree): -345.613117
Enthalpy at 298.15 K (Hartree): -345.612173
Free energy at 298.15 K (Hartree): -345.655858
Heat capacity at 298.15 K (cal/mol K): 29.344
Atomization energy at 0 K (kcal/mol): -1416.0186116391
Atomization energy at 298.15 K (kcal/mol): -1423.91832244
Atomization enthalpy at 298.15 K (kcal/mol): -1432.216501456
Atomization free energy at 298.15 K (kcal/mol): -1319.5215326371