Molecule SMILES: OC1C2OCC(C#N)C12
Rotational constants A, B, C (GHz): 2.58532, 1.64745, 1.33245
Dipole moment mu (Debye): 4.948
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 979.6185
Zero-point vibrational energy (Hartree): 0.125313
Internal energy at 0 K (Hartree): -437.86951
Internal energy at 298.15 K (Hartree): -437.861792
Enthalpy at 298.15 K (Hartree): -437.860848
Free energy at 298.15 K (Hartree): -437.902104
Heat capacity at 298.15 K (cal/mol K): 29.021
Atomization energy at 0 K (kcal/mol): -1615.1755355321
Atomization energy at 298.15 K (kcal/mol): -1624.553030028
Atomization enthalpy at 298.15 K (kcal/mol): -1633.442950031
Atomization free energy at 298.15 K (kcal/mol): -1505.8659777681