Molecule SMILES: COC(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.96816, 1.60349, 1.10775
Dipole moment mu (Debye): 4.2193
Isotropic polarizability alpha (Bohr^3): 62.09
HOMO energy (Hartree): -0.2886
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1041.4316
Zero-point vibrational energy (Hartree): 0.116924
Internal energy at 0 K (Hartree): -399.765008
Internal energy at 298.15 K (Hartree): -399.756564
Enthalpy at 298.15 K (Hartree): -399.75562
Free energy at 298.15 K (Hartree): -399.798724
Heat capacity at 298.15 K (cal/mol K): 28.696
Atomization energy at 0 K (kcal/mol): -1453.4476409621
Atomization energy at 298.15 K (kcal/mol): -1461.4803836711
Atomization enthalpy at 298.15 K (kcal/mol): -1469.777935178
Atomization free energy at 298.15 K (kcal/mol): -1353.9692667011