Molecule SMILES: OC1(CC2(CO2)C1)C#N
Rotational constants A, B, C (GHz): 3.05373, 1.21529, 1.02016
Dipole moment mu (Debye): 1.594
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1159.4252
Zero-point vibrational energy (Hartree): 0.122606
Internal energy at 0 K (Hartree): -437.85749
Internal energy at 298.15 K (Hartree): -437.849138
Enthalpy at 298.15 K (Hartree): -437.848194
Free energy at 298.15 K (Hartree): -437.890635
Heat capacity at 298.15 K (cal/mol K): 31.435
Atomization energy at 0 K (kcal/mol): -1607.6328773521
Atomization energy at 298.15 K (kcal/mol): -1616.6125311421
Atomization enthalpy at 298.15 K (kcal/mol): -1625.502451145
Atomization free energy at 298.15 K (kcal/mol): -1498.669077047