Molecule SMILES: CC(=O)NC(=N)C(=O)N
Rotational constants A, B, C (GHz): 3.39234, 0.99439, 0.77928
Dipole moment mu (Debye): 4.1069
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1403.3386
Zero-point vibrational energy (Hartree): 0.123211
Internal energy at 0 K (Hartree): -471.27231
Internal energy at 298.15 K (Hartree): -471.262576
Enthalpy at 298.15 K (Hartree): -471.261632
Free energy at 298.15 K (Hartree): -471.308145
Heat capacity at 298.15 K (cal/mol K): 33.946
Atomization energy at 0 K (kcal/mol): -1570.38519813
Atomization energy at 298.15 K (kcal/mol): -1578.4963794641
Atomization enthalpy at 298.15 K (kcal/mol): -1587.3862994671
Atomization free energy at 298.15 K (kcal/mol): -1462.493183197