Molecule SMILES: CC12COC(C#N)C1O2
Rotational constants A, B, C (GHz): 4.01675, 1.21019, 1.04427
Dipole moment mu (Debye): 5.9089
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1135.9078
Zero-point vibrational energy (Hartree): 0.123641
Internal energy at 0 K (Hartree): -437.87943
Internal energy at 298.15 K (Hartree): -437.871333
Enthalpy at 298.15 K (Hartree): -437.870389
Free energy at 298.15 K (Hartree): -437.912235
Heat capacity at 298.15 K (cal/mol K): 29.782
Atomization energy at 0 K (kcal/mol): -1621.4004248121
Atomization energy at 298.15 K (kcal/mol): -1630.540093397
Atomization enthalpy at 298.15 K (kcal/mol): -1639.4300134
Atomization free energy at 298.15 K (kcal/mol): -1512.223271447