Molecule SMILES: c1c2cn[nH]c2[nH]n1
Rotational constants A, B, C (GHz): 5.69825, 2.16915, 1.57109
Dipole moment mu (Debye): 2.3663
Isotropic polarizability alpha (Bohr^3): 60.32
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 723.2513
Zero-point vibrational energy (Hartree): 0.088595
Internal energy at 0 K (Hartree): -373.703881
Internal energy at 298.15 K (Hartree): -373.698171
Enthalpy at 298.15 K (Hartree): -373.697227
Free energy at 298.15 K (Hartree): -373.733447
Heat capacity at 298.15 K (cal/mol K): 21.785
Atomization energy at 0 K (kcal/mol): -1242.629089813
Atomization energy at 298.15 K (kcal/mol): -1249.711156387
Atomization enthalpy at 298.15 K (kcal/mol): -1256.229719879
Atomization free energy at 298.15 K (kcal/mol): -1160.190722447