Molecule SMILES: O=C1NC2=NCCC2O1
Rotational constants A, B, C (GHz): 4.42812, 1.3456, 1.08725
Dipole moment mu (Debye): 2.9394
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1049.9258
Zero-point vibrational energy (Hartree): 0.116193
Internal energy at 0 K (Hartree): -454.008481
Internal energy at 298.15 K (Hartree): -454.00188
Enthalpy at 298.15 K (Hartree): -454.000936
Free energy at 298.15 K (Hartree): -454.039579
Heat capacity at 298.15 K (cal/mol K): 25.853
Atomization energy at 0 K (kcal/mol): -1553.776917427
Atomization energy at 298.15 K (kcal/mol): -1562.966159223
Atomization enthalpy at 298.15 K (kcal/mol): -1571.263083221
Atomization free energy at 298.15 K (kcal/mol): -1449.905980166