Molecule SMILES: CNC(=O)C1COC1=N
Rotational constants A, B, C (GHz): 2.83832, 1.24992, 0.92269
Dipole moment mu (Debye): 1.2667
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1248.0762
Zero-point vibrational energy (Hartree): 0.136298
Internal energy at 0 K (Hartree): -455.176264
Internal energy at 298.15 K (Hartree): -455.167276
Enthalpy at 298.15 K (Hartree): -455.166331
Free energy at 298.15 K (Hartree): -455.210969
Heat capacity at 298.15 K (cal/mol K): 31.554
Atomization energy at 0 K (kcal/mol): -1658.7196400601
Atomization energy at 298.15 K (kcal/mol): -1668.188123361
Atomization enthalpy at 298.15 K (kcal/mol): -1677.67041186
Atomization free energy at 298.15 K (kcal/mol): -1543.74116599