Molecule SMILES: CNC(CC#N)C(C)=O
Rotational constants A, B, C (GHz): 2.44545, 1.08118, 0.81718
Dipole moment mu (Debye): 3.1079
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1412.6639
Zero-point vibrational energy (Hartree): 0.156561
Internal energy at 0 K (Hartree): -419.230342
Internal energy at 298.15 K (Hartree): -419.219559
Enthalpy at 298.15 K (Hartree): -419.218615
Free energy at 298.15 K (Hartree): -419.268274
Heat capacity at 298.15 K (cal/mol K): 36.619
Atomization energy at 0 K (kcal/mol): -1828.987304611
Atomization energy at 298.15 K (kcal/mol): -1839.107142254
Atomization enthalpy at 298.15 K (kcal/mol): -1849.776050272
Atomization free energy at 298.15 K (kcal/mol): -1702.918863984