Molecule SMILES: C(C=O)N(C=N)C(=O)N
Rotational constants A, B, C (GHz): 2.02557, 1.41352, 0.87265
Dipole moment mu (Debye): 6.2252
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1266.3289
Zero-point vibrational energy (Hartree): 0.123462
Internal energy at 0 K (Hartree): -471.248464
Internal energy at 298.15 K (Hartree): -471.239141
Enthalpy at 298.15 K (Hartree): -471.238197
Free energy at 298.15 K (Hartree): -471.283554
Heat capacity at 298.15 K (cal/mol K): 32.834
Atomization energy at 0 K (kcal/mol): -1555.421618516
Atomization energy at 298.15 K (kcal/mol): -1563.7907060491
Atomization enthalpy at 298.15 K (kcal/mol): -1572.680626052
Atomization free energy at 298.15 K (kcal/mol): -1447.062109378