Molecule SMILES: CC(OC(=O)CN)C#N
Rotational constants A, B, C (GHz): 3.15032, 0.87716, 0.78426
Dipole moment mu (Debye): 3.5953
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1492.1461
Zero-point vibrational energy (Hartree): 0.134049
Internal energy at 0 K (Hartree): -455.183065
Internal energy at 298.15 K (Hartree): -455.172813
Enthalpy at 298.15 K (Hartree): -455.171869
Free energy at 298.15 K (Hartree): -455.220702
Heat capacity at 298.15 K (cal/mol K): 34.607
Atomization energy at 0 K (kcal/mol): -1662.9873287691
Atomization energy at 298.15 K (kcal/mol): -1671.662640694
Atomization enthalpy at 298.15 K (kcal/mol): -1681.145556702
Atomization free energy at 298.15 K (kcal/mol): -1549.848711087