Molecule SMILES: NC(=O)NC(=O)C1CN1
Rotational constants A, B, C (GHz): 4.6671, 0.85389, 0.76217
Dipole moment mu (Debye): 5.8171
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1450.6679
Zero-point vibrational energy (Hartree): 0.12494
Internal energy at 0 K (Hartree): -471.24012
Internal energy at 298.15 K (Hartree): -471.231162
Enthalpy at 298.15 K (Hartree): -471.230218
Free energy at 298.15 K (Hartree): -471.275001
Heat capacity at 298.15 K (cal/mol K): 31.913
Atomization energy at 0 K (kcal/mol): -1550.18568342
Atomization energy at 298.15 K (kcal/mol): -1558.783811738
Atomization enthalpy at 298.15 K (kcal/mol): -1567.673731741
Atomization free energy at 298.15 K (kcal/mol): -1441.695024901