Molecule SMILES: c1c2cnncc2n[nH]1
Rotational constants A, B, C (GHz): 4.22123, 1.65608, 1.18944
Dipole moment mu (Debye): 6.3141
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 928.6839
Zero-point vibrational energy (Hartree): 0.094294
Internal energy at 0 K (Hartree): -411.805425
Internal energy at 298.15 K (Hartree): -411.799658
Enthalpy at 298.15 K (Hartree): -411.798714
Free energy at 298.15 K (Hartree): -411.835532
Heat capacity at 298.15 K (cal/mol K): 22.924
Atomization energy at 0 K (kcal/mol): -1402.500812761
Atomization energy at 298.15 K (kcal/mol): -1410.436291575
Atomization enthalpy at 298.15 K (kcal/mol): -1417.547223563
Atomization free energy at 298.15 K (kcal/mol): -1311.274809359