Molecule SMILES: NC1C(NC1=O)C(N)=O
Rotational constants A, B, C (GHz): 2.73228, 1.24015, 0.92748
Dipole moment mu (Debye): 4.316
Isotropic polarizability alpha (Bohr^3): 66.27
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1216.9119
Zero-point vibrational energy (Hartree): 0.124543
Internal energy at 0 K (Hartree): -471.247575
Internal energy at 298.15 K (Hartree): -471.238282
Enthalpy at 298.15 K (Hartree): -471.237338
Free energy at 298.15 K (Hartree): -471.282392
Heat capacity at 298.15 K (cal/mol K): 33.221
Atomization energy at 0 K (kcal/mol): -1554.863763015
Atomization energy at 298.15 K (kcal/mol): -1563.251675818
Atomization enthalpy at 298.15 K (kcal/mol): -1572.141595821
Atomization free energy at 298.15 K (kcal/mol): -1446.33294392