Molecule SMILES: CNC(C=O)C(O)C#N
Rotational constants A, B, C (GHz): 2.35227, 1.21462, 0.95893
Dipole moment mu (Debye): 2.7946
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1243.5822
Zero-point vibrational energy (Hartree): 0.134211
Internal energy at 0 K (Hartree): -455.14545
Internal energy at 298.15 K (Hartree): -455.135772
Enthalpy at 298.15 K (Hartree): -455.134827
Free energy at 298.15 K (Hartree): -455.180494
Heat capacity at 298.15 K (cal/mol K): 33.81
Atomization energy at 0 K (kcal/mol): -1639.383577734
Atomization energy at 298.15 K (kcal/mol): -1648.419079825
Atomization enthalpy at 298.15 K (kcal/mol): -1657.901368324
Atomization free energy at 298.15 K (kcal/mol): -1524.617829215