Molecule SMILES: Cn1c2cnoc2nn1
Rotational constants A, B, C (GHz): 3.72752, 1.65082, 1.15249
Dipole moment mu (Debye): 5.4696
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 968.2431
Zero-point vibrational energy (Hartree): 0.091513
Internal energy at 0 K (Hartree): -448.876111
Internal energy at 298.15 K (Hartree): -448.869475
Enthalpy at 298.15 K (Hartree): -448.868531
Free energy at 298.15 K (Hartree): -448.907415
Heat capacity at 298.15 K (cal/mol K): 24.447
Atomization energy at 0 K (kcal/mol): -1310.181061172
Atomization energy at 298.15 K (kcal/mol): -1317.570607156
Atomization enthalpy at 298.15 K (kcal/mol): -1324.681539144
Atomization free energy at 298.15 K (kcal/mol): -1219.450162371