Molecule SMILES: CNC(C#N)C(=O)OC
Rotational constants A, B, C (GHz): 2.67329, 1.07593, 0.869
Dipole moment mu (Debye): 2.8888
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1372.4566
Zero-point vibrational energy (Hartree): 0.134206
Internal energy at 0 K (Hartree): -455.169962
Internal energy at 298.15 K (Hartree): -455.159735
Enthalpy at 298.15 K (Hartree): -455.158791
Free energy at 298.15 K (Hartree): -455.206234
Heat capacity at 298.15 K (cal/mol K): 34.247
Atomization energy at 0 K (kcal/mol): -1654.765078342
Atomization energy at 298.15 K (kcal/mol): -1663.456077992
Atomization enthalpy at 298.15 K (kcal/mol): -1672.938994
Atomization free energy at 298.15 K (kcal/mol): -1540.769910875