Molecule SMILES: CC(O)CNC(=N)C=O
Rotational constants A, B, C (GHz): 4.41125, 0.67965, 0.60306
Dipole moment mu (Debye): 3.8252
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0647
HOMO-LUMO gap (Hartree): 0.1699
Electronic spatial extent r2 (Bohr^2): 1801.0958
Zero-point vibrational energy (Hartree): 0.157199
Internal energy at 0 K (Hartree): -456.356265
Internal energy at 298.15 K (Hartree): -456.345988
Enthalpy at 298.15 K (Hartree): -456.345044
Free energy at 298.15 K (Hartree): -456.392424
Heat capacity at 298.15 K (cal/mol K): 36.415
Atomization energy at 0 K (kcal/mol): -1771.3292676551
Atomization energy at 298.15 K (kcal/mol): -1781.765997343
Atomization enthalpy at 298.15 K (kcal/mol): -1792.434905361
Atomization free energy at 298.15 K (kcal/mol): -1643.8922298991