Molecule SMILES: O=C1NC2C3NC3C2N1
Rotational constants A, B, C (GHz): 3.46976, 1.54125, 1.48664
Dipole moment mu (Debye): 5.6119
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 920.6781
Zero-point vibrational energy (Hartree): 0.12801
Internal energy at 0 K (Hartree): -434.0619
Internal energy at 298.15 K (Hartree): -434.05522
Enthalpy at 298.15 K (Hartree): -434.054275
Free energy at 298.15 K (Hartree): -434.09283
Heat capacity at 298.15 K (cal/mol K): 27.156
Atomization energy at 0 K (kcal/mol): -1575.026882203
Atomization energy at 298.15 K (kcal/mol): -1585.0551035321
Atomization enthalpy at 298.15 K (kcal/mol): -1593.944396026
Atomization free energy at 298.15 K (kcal/mol): -1464.312959297