Molecule SMILES: CC(=O)N(C=N)C(=O)N
Rotational constants A, B, C (GHz): 2.22937, 1.62555, 0.95298
Dipole moment mu (Debye): 0.4713
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1171.7884
Zero-point vibrational energy (Hartree): 0.123529
Internal energy at 0 K (Hartree): -471.277738
Internal energy at 298.15 K (Hartree): -471.268505
Enthalpy at 298.15 K (Hartree): -471.267561
Free energy at 298.15 K (Hartree): -471.313121
Heat capacity at 298.15 K (cal/mol K): 32.925
Atomization energy at 0 K (kcal/mol): -1573.791316982
Atomization energy at 298.15 K (kcal/mol): -1582.216880325
Atomization enthalpy at 298.15 K (kcal/mol): -1591.106800328
Atomization free energy at 298.15 K (kcal/mol): -1465.6156679811