Molecule SMILES: C1CN(C(=O)CN1)C=O
Rotational constants A, B, C (GHz): 2.97633, 1.39277, 0.98535
Dipole moment mu (Debye): 5.5627
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1154.1884
Zero-point vibrational energy (Hartree): 0.137657
Internal energy at 0 K (Hartree): -455.1853
Internal energy at 298.15 K (Hartree): -455.177094
Enthalpy at 298.15 K (Hartree): -455.17615
Free energy at 298.15 K (Hartree): -455.218874
Heat capacity at 298.15 K (cal/mol K): 29.891
Atomization energy at 0 K (kcal/mol): -1664.389811384
Atomization energy at 298.15 K (kcal/mol): -1674.349006723
Atomization enthalpy at 298.15 K (kcal/mol): -1683.831922731
Atomization free energy at 298.15 K (kcal/mol): -1548.7016246351