Molecule SMILES: CC(CO)(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.32028, 1.28119, 1.04061
Dipole moment mu (Debye): 2.2652
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1220.1563
Zero-point vibrational energy (Hartree): 0.158597
Internal energy at 0 K (Hartree): -419.18524
Internal energy at 298.15 K (Hartree): -419.175552
Enthalpy at 298.15 K (Hartree): -419.174608
Free energy at 298.15 K (Hartree): -419.219907
Heat capacity at 298.15 K (cal/mol K): 35.436
Atomization energy at 0 K (kcal/mol): -1800.6853936931
Atomization energy at 298.15 K (kcal/mol): -1811.492353691
Atomization enthalpy at 298.15 K (kcal/mol): -1822.161261709
Atomization free energy at 298.15 K (kcal/mol): -1672.568136181