Molecule SMILES: C(C=O)C(=N)NC(=O)N
Rotational constants A, B, C (GHz): 2.59167, 1.09841, 0.82336
Dipole moment mu (Debye): 4.8362
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1342.7696
Zero-point vibrational energy (Hartree): 0.123537
Internal energy at 0 K (Hartree): -471.259952
Internal energy at 298.15 K (Hartree): -471.250418
Enthalpy at 298.15 K (Hartree): -471.249474
Free energy at 298.15 K (Hartree): -471.295812
Heat capacity at 298.15 K (cal/mol K): 33.327
Atomization energy at 0 K (kcal/mol): -1562.630441908
Atomization energy at 298.15 K (kcal/mol): -1570.867125042
Atomization enthalpy at 298.15 K (kcal/mol): -1579.757045045
Atomization free energy at 298.15 K (kcal/mol): -1454.7541147