Molecule SMILES: C#CC12CC(CO1)CO2
Rotational constants A, B, C (GHz): 3.41929, 1.49898, 1.3386
Dipole moment mu (Debye): 2.6347
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 992.6942
Zero-point vibrational energy (Hartree): 0.136753
Internal energy at 0 K (Hartree): -421.792739
Internal energy at 298.15 K (Hartree): -421.785505
Enthalpy at 298.15 K (Hartree): -421.78456
Free energy at 298.15 K (Hartree): -421.824166
Heat capacity at 298.15 K (cal/mol K): 29.175
Atomization energy at 0 K (kcal/mol): -1715.6052134371
Atomization energy at 298.15 K (kcal/mol): -1726.1756025421
Atomization enthalpy at 298.15 K (kcal/mol): -1735.657891041
Atomization free energy at 298.15 K (kcal/mol): -1599.1859787031