Molecule SMILES: Cc1nnc2n1nno2
Rotational constants A, B, C (GHz): 3.56837, 1.76632, 1.19028
Dipole moment mu (Debye): 3.5039
Isotropic polarizability alpha (Bohr^3): 61.95
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.0871
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 931.8436
Zero-point vibrational energy (Hartree): 0.078046
Internal energy at 0 K (Hartree): -464.917101
Internal energy at 298.15 K (Hartree): -464.910448
Enthalpy at 298.15 K (Hartree): -464.909504
Free energy at 298.15 K (Hartree): -464.948341
Heat capacity at 298.15 K (cal/mol K): 24.313
Atomization energy at 0 K (kcal/mol): -1187.298483738
Atomization energy at 298.15 K (kcal/mol): -1193.788181816
Atomization enthalpy at 298.15 K (kcal/mol): -1200.306117799
Atomization free energy at 298.15 K (kcal/mol): -1102.904798328