Molecule SMILES: CC(=O)NC(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.46195, 1.00442, 0.78238
Dipole moment mu (Debye): 4.5812
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1399.2918
Zero-point vibrational energy (Hartree): 0.122869
Internal energy at 0 K (Hartree): -471.279717
Internal energy at 298.15 K (Hartree): -471.269795
Enthalpy at 298.15 K (Hartree): -471.268851
Free energy at 298.15 K (Hartree): -471.315821
Heat capacity at 298.15 K (cal/mol K): 34.074
Atomization energy at 0 K (kcal/mol): -1575.0331572931
Atomization energy at 298.15 K (kcal/mol): -1583.026366935
Atomization enthalpy at 298.15 K (kcal/mol): -1591.916286938
Atomization free energy at 298.15 K (kcal/mol): -1467.3099422811