Molecule SMILES: C1C2NC3=C(C=NO3)C12
Rotational constants A, B, C (GHz): 4.13375, 1.58014, 1.24935
Dipole moment mu (Debye): 4.0988
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 952.3155
Zero-point vibrational energy (Hartree): 0.115914
Internal energy at 0 K (Hartree): -416.772739
Internal energy at 298.15 K (Hartree): -416.766519
Enthalpy at 298.15 K (Hartree): -416.765574
Free energy at 298.15 K (Hartree): -416.803151
Heat capacity at 298.15 K (cal/mol K): 25.52
Atomization energy at 0 K (kcal/mol): -1542.522543512
Atomization energy at 298.15 K (kcal/mol): -1551.9514937461
Atomization enthalpy at 298.15 K (kcal/mol): -1560.247790235
Atomization free energy at 298.15 K (kcal/mol): -1438.4771587491