Molecule SMILES: CC(=N)NC(=O)C(=O)N
Rotational constants A, B, C (GHz): 3.45388, 1.00797, 0.78407
Dipole moment mu (Debye): 2.7459
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1393.2254
Zero-point vibrational energy (Hartree): 0.12424
Internal energy at 0 K (Hartree): -471.287439
Internal energy at 298.15 K (Hartree): -471.27808
Enthalpy at 298.15 K (Hartree): -471.277136
Free energy at 298.15 K (Hartree): -471.322151
Heat capacity at 298.15 K (cal/mol K): 33.317
Atomization energy at 0 K (kcal/mol): -1579.878781791
Atomization energy at 298.15 K (kcal/mol): -1588.225279
Atomization enthalpy at 298.15 K (kcal/mol): -1597.115199003
Atomization free energy at 298.15 K (kcal/mol): -1471.282074251