Molecule SMILES: NC(CO)C(O)C#N
Rotational constants A, B, C (GHz): 3.9902, 1.18146, 1.09635
Dipole moment mu (Debye): 4.9092
Isotropic polarizability alpha (Bohr^3): 61.15
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1091.9102
Zero-point vibrational energy (Hartree): 0.130361
Internal energy at 0 K (Hartree): -417.053002
Internal energy at 298.15 K (Hartree): -417.044146
Enthalpy at 298.15 K (Hartree): -417.043201
Free energy at 298.15 K (Hartree): -417.086471
Heat capacity at 298.15 K (cal/mol K): 31.635
Atomization energy at 0 K (kcal/mol): -1485.21967665
Atomization energy at 298.15 K (kcal/mol): -1493.881810886
Atomization enthalpy at 298.15 K (kcal/mol): -1502.771730889
Atomization free energy at 298.15 K (kcal/mol): -1378.592719861