Molecule SMILES: CC(O)(CN)C#N
Rotational constants A, B, C (GHz): 4.15926, 1.89126, 1.76673
Dipole moment mu (Debye): 5.7183
Isotropic polarizability alpha (Bohr^3): 57.27
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 777.5164
Zero-point vibrational energy (Hartree): 0.124491
Internal energy at 0 K (Hartree): -341.841438
Internal energy at 298.15 K (Hartree): -341.833463
Enthalpy at 298.15 K (Hartree): -341.832519
Free energy at 298.15 K (Hartree): -341.873087
Heat capacity at 298.15 K (cal/mol K): 28.987
Atomization energy at 0 K (kcal/mol): -1392.985266285
Atomization energy at 298.15 K (kcal/mol): -1401.311683206
Atomization enthalpy at 298.15 K (kcal/mol): -1409.609862222
Atomization free energy at 298.15 K (kcal/mol): -1294.599385193