Molecule SMILES: CC(=O)NC(=NC)CO
Rotational constants A, B, C (GHz): 2.65481, 1.0826, 0.80429
Dipole moment mu (Debye): 3.0348
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1443.3494
Zero-point vibrational energy (Hartree): 0.157466
Internal energy at 0 K (Hartree): -456.379989
Internal energy at 298.15 K (Hartree): -456.369479
Enthalpy at 298.15 K (Hartree): -456.368535
Free energy at 298.15 K (Hartree): -456.417669
Heat capacity at 298.15 K (cal/mol K): 36.009
Atomization energy at 0 K (kcal/mol): -1786.216291171
Atomization energy at 298.15 K (kcal/mol): -1796.506811262
Atomization enthalpy at 298.15 K (kcal/mol): -1807.17571928
Atomization free energy at 298.15 K (kcal/mol): -1659.733694604