Molecule SMILES: CC1(COC(=O)C1)C#N
Rotational constants A, B, C (GHz): 3.40213, 1.11203, 1.09209
Dipole moment mu (Debye): 1.9298
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2861
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1144.6549
Zero-point vibrational energy (Hartree): 0.124538
Internal energy at 0 K (Hartree): -437.948519
Internal energy at 298.15 K (Hartree): -437.940292
Enthalpy at 298.15 K (Hartree): -437.939348
Free energy at 298.15 K (Hartree): -437.981449
Heat capacity at 298.15 K (cal/mol K): 30.363
Atomization energy at 0 K (kcal/mol): -1664.754394113
Atomization energy at 298.15 K (kcal/mol): -1673.812486528
Atomization enthalpy at 298.15 K (kcal/mol): -1682.702406531
Atomization free energy at 298.15 K (kcal/mol): -1555.655679373