Molecule SMILES: Cc1nc2n(n1)cno2
Rotational constants A, B, C (GHz): 5.57346, 1.35556, 1.09778
Dipole moment mu (Debye): 2.2184
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1020.2956
Zero-point vibrational energy (Hartree): 0.091326
Internal energy at 0 K (Hartree): -448.916171
Internal energy at 298.15 K (Hartree): -448.909553
Enthalpy at 298.15 K (Hartree): -448.908609
Free energy at 298.15 K (Hartree): -448.947396
Heat capacity at 298.15 K (cal/mol K): 24.514
Atomization energy at 0 K (kcal/mol): -1335.319071712
Atomization energy at 298.15 K (kcal/mol): -1342.719912858
Atomization enthalpy at 298.15 K (kcal/mol): -1349.830844846
Atomization free energy at 298.15 K (kcal/mol): -1244.5385997