Molecule SMILES: CC(=O)NC(=N)COC
Rotational constants A, B, C (GHz): 4.68184, 0.70367, 0.61887
Dipole moment mu (Debye): 5.8876
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1794.7832
Zero-point vibrational energy (Hartree): 0.156455
Internal energy at 0 K (Hartree): -456.367463
Internal energy at 298.15 K (Hartree): -456.356655
Enthalpy at 298.15 K (Hartree): -456.355711
Free energy at 298.15 K (Hartree): -456.405831
Heat capacity at 298.15 K (cal/mol K): 36.035
Atomization energy at 0 K (kcal/mol): -1778.356113437
Atomization energy at 298.15 K (kcal/mol): -1788.459635846
Atomization enthalpy at 298.15 K (kcal/mol): -1799.128543864
Atomization free energy at 298.15 K (kcal/mol): -1652.305243062