Molecule SMILES: c1c(nco1)NC(=O)N
Rotational constants A, B, C (GHz): 5.22213, 1.00561, 0.8439
Dipole moment mu (Debye): 2.805
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1261.7638
Zero-point vibrational energy (Hartree): 0.102933
Internal energy at 0 K (Hartree): -470.074628
Internal energy at 298.15 K (Hartree): -470.066848
Enthalpy at 298.15 K (Hartree): -470.065904
Free energy at 298.15 K (Hartree): -470.107441
Heat capacity at 298.15 K (cal/mol K): 28.684
Atomization energy at 0 K (kcal/mol): -1446.680583906
Atomization energy at 298.15 K (kcal/mol): -1454.240812338
Atomization enthalpy at 298.15 K (kcal/mol): -1461.944740331
Atomization free energy at 298.15 K (kcal/mol): -1350.263198547