Molecule SMILES: CC(CO)OC(C)C#N
Rotational constants A, B, C (GHz): 2.51308, 1.00688, 0.82997
Dipole moment mu (Debye): 3.7918
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1446.7927
Zero-point vibrational energy (Hartree): 0.168093
Internal energy at 0 K (Hartree): -440.289985
Internal energy at 298.15 K (Hartree): -440.279348
Enthalpy at 298.15 K (Hartree): -440.278404
Free energy at 298.15 K (Hartree): -440.326975
Heat capacity at 298.15 K (cal/mol K): 37.576
Atomization energy at 0 K (kcal/mol): -1878.3421424791
Atomization energy at 298.15 K (kcal/mol): -1889.4421491801
Atomization enthalpy at 298.15 K (kcal/mol): -1900.704053203
Atomization free energy at 298.15 K (kcal/mol): -1745.049190735