Molecule SMILES: C#Cc1cc(=O)cco1
Rotational constants A, B, C (GHz): 3.67696, 1.22894, 0.92108
Dipole moment mu (Debye): 3.8678
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1163.1928
Zero-point vibrational energy (Hartree): 0.089261
Internal energy at 0 K (Hartree): -419.436237
Internal energy at 298.15 K (Hartree): -419.428921
Enthalpy at 298.15 K (Hartree): -419.427977
Free energy at 298.15 K (Hartree): -419.46817
Heat capacity at 298.15 K (cal/mol K): 27.618
Atomization energy at 0 K (kcal/mol): -1492.5822397471
Atomization energy at 298.15 K (kcal/mol): -1499.5469621381
Atomization enthalpy at 298.15 K (kcal/mol): -1506.657894126
Atomization free energy at 298.15 K (kcal/mol): -1403.222448111