Molecule SMILES: Cc1nc2n(n1)nno2
Rotational constants A, B, C (GHz): 5.59829, 1.38021, 1.11488
Dipole moment mu (Debye): 1.5923
Isotropic polarizability alpha (Bohr^3): 63.37
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): -0.0803
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 992.8048
Zero-point vibrational energy (Hartree): 0.078367
Internal energy at 0 K (Hartree): -464.932082
Internal energy at 298.15 K (Hartree): -464.925473
Enthalpy at 298.15 K (Hartree): -464.924529
Free energy at 298.15 K (Hartree): -464.963313
Heat capacity at 298.15 K (cal/mol K): 24.132
Atomization energy at 0 K (kcal/mol): -1196.699196067
Atomization energy at 298.15 K (kcal/mol): -1203.216504541
Atomization enthalpy at 298.15 K (kcal/mol): -1209.734440524
Atomization free energy at 298.15 K (kcal/mol): -1112.299863076