Molecule SMILES: CC(C#N)C(O)C(N)=O
Rotational constants A, B, C (GHz): 2.89021, 1.02857, 0.98747
Dipole moment mu (Debye): 5.7041
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1259.6283
Zero-point vibrational energy (Hartree): 0.134615
Internal energy at 0 K (Hartree): -455.194809
Internal energy at 298.15 K (Hartree): -455.184964
Enthalpy at 298.15 K (Hartree): -455.18402
Free energy at 298.15 K (Hartree): -455.229933
Heat capacity at 298.15 K (cal/mol K): 35.235
Atomization energy at 0 K (kcal/mol): -1670.3567944651
Atomization energy at 298.15 K (kcal/mol): -1679.287502553
Atomization enthalpy at 298.15 K (kcal/mol): -1688.770418561
Atomization free energy at 298.15 K (kcal/mol): -1555.641246666