Molecule SMILES: CC(COC)(C#N)C#N
Rotational constants A, B, C (GHz): 2.26725, 1.21365, 1.04413
Dipole moment mu (Debye): 3.7089
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2848
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1232.2852
Zero-point vibrational energy (Hartree): 0.133507
Internal energy at 0 K (Hartree): -418.014808
Internal energy at 298.15 K (Hartree): -418.004583
Enthalpy at 298.15 K (Hartree): -418.003639
Free energy at 298.15 K (Hartree): -418.050446
Heat capacity at 298.15 K (cal/mol K): 34.964
Atomization energy at 0 K (kcal/mol): -1694.0803997191
Atomization energy at 298.15 K (kcal/mol): -1702.7732818961
Atomization enthalpy at 298.15 K (kcal/mol): -1712.256197904
Atomization free energy at 298.15 K (kcal/mol): -1579.9434152181