Molecule SMILES: CC(C#N)C1COC1
Rotational constants A, B, C (GHz): 3.55041, 1.45125, 1.09763
Dipole moment mu (Debye): 3.3287
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1059.6444
Zero-point vibrational energy (Hartree): 0.141997
Internal energy at 0 K (Hartree): -363.856453
Internal energy at 298.15 K (Hartree): -363.848098
Enthalpy at 298.15 K (Hartree): -363.847153
Free energy at 298.15 K (Hartree): -363.890335
Heat capacity at 298.15 K (cal/mol K): 29.089
Atomization energy at 0 K (kcal/mol): -1647.163434316
Atomization energy at 298.15 K (kcal/mol): -1657.029758323
Atomization enthalpy at 298.15 K (kcal/mol): -1666.512674331
Atomization free energy at 298.15 K (kcal/mol): -1534.674288449