Molecule SMILES: COCC(C)(OC)C#N
Rotational constants A, B, C (GHz): 2.46987, 1.15708, 0.98667
Dipole moment mu (Debye): 2.3832
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1316.7797
Zero-point vibrational energy (Hartree): 0.167218
Internal energy at 0 K (Hartree): -440.27331
Internal energy at 298.15 K (Hartree): -440.262293
Enthalpy at 298.15 K (Hartree): -440.261348
Free energy at 298.15 K (Hartree): -440.309795
Heat capacity at 298.15 K (cal/mol K): 38.008
Atomization energy at 0 K (kcal/mol): -1867.8784299041
Atomization energy at 298.15 K (kcal/mol): -1878.7399831851
Atomization enthalpy at 298.15 K (kcal/mol): -1890.001259699
Atomization free energy at 298.15 K (kcal/mol): -1734.2685861151