Molecule SMILES: Cn1cnc2c1nno2
Rotational constants A, B, C (GHz): 3.49256, 1.73577, 1.16806
Dipole moment mu (Debye): 5.861
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 957.4956
Zero-point vibrational energy (Hartree): 0.091031
Internal energy at 0 K (Hartree): -448.902552
Internal energy at 298.15 K (Hartree): -448.895644
Enthalpy at 298.15 K (Hartree): -448.8947
Free energy at 298.15 K (Hartree): -448.934153
Heat capacity at 298.15 K (cal/mol K): 25.164
Atomization energy at 0 K (kcal/mol): -1326.773026641
Atomization energy at 298.15 K (kcal/mol): -1333.991890177
Atomization enthalpy at 298.15 K (kcal/mol): -1341.102822165
Atomization free energy at 298.15 K (kcal/mol): -1236.228498013