Molecule SMILES: Cn1c2c(cno2)nn1
Rotational constants A, B, C (GHz): 3.55572, 1.72048, 1.16806
Dipole moment mu (Debye): 2.3204
Isotropic polarizability alpha (Bohr^3): 66.29
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 958.3619
Zero-point vibrational energy (Hartree): 0.091073
Internal energy at 0 K (Hartree): -448.875295
Internal energy at 298.15 K (Hartree): -448.868494
Enthalpy at 298.15 K (Hartree): -448.86755
Free energy at 298.15 K (Hartree): -448.906905
Heat capacity at 298.15 K (cal/mol K): 24.821
Atomization energy at 0 K (kcal/mol): -1309.669013828
Atomization energy at 298.15 K (kcal/mol): -1316.955020827
Atomization enthalpy at 298.15 K (kcal/mol): -1324.065952815
Atomization free energy at 298.15 K (kcal/mol): -1219.130132781