Molecule SMILES: C1C(CO1)(CC#N)CO
Rotational constants A, B, C (GHz): 2.65236, 1.23203, 1.03765
Dipole moment mu (Debye): 3.4149
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1186.5613
Zero-point vibrational energy (Hartree): 0.147058
Internal energy at 0 K (Hartree): -439.068162
Internal energy at 298.15 K (Hartree): -439.059031
Enthalpy at 298.15 K (Hartree): -439.058087
Free energy at 298.15 K (Hartree): -439.102772
Heat capacity at 298.15 K (cal/mol K): 32.717
Atomization energy at 0 K (kcal/mol): -1739.488833486
Atomization energy at 298.15 K (kcal/mol): -1749.756763253
Atomization enthalpy at 298.15 K (kcal/mol): -1759.832675266
Atomization free energy at 298.15 K (kcal/mol): -1618.073372094