Molecule SMILES: O=C1NC2C3NC2C3O1
Rotational constants A, B, C (GHz): 4.66422, 1.44299, 1.26013
Dipole moment mu (Debye): 3.6288
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 951.5366
Zero-point vibrational energy (Hartree): 0.115908
Internal energy at 0 K (Hartree): -453.921351
Internal energy at 298.15 K (Hartree): -453.915018
Enthalpy at 298.15 K (Hartree): -453.914074
Free energy at 298.15 K (Hartree): -453.952183
Heat capacity at 298.15 K (cal/mol K): 25.413
Atomization energy at 0 K (kcal/mol): -1499.102058257
Atomization energy at 298.15 K (kcal/mol): -1508.459472465
Atomization enthalpy at 298.15 K (kcal/mol): -1516.756396463
Atomization free energy at 298.15 K (kcal/mol): -1395.064203602