Molecule SMILES: c1c[nH]cnccnc1
Rotational constants A, B, C (GHz): 2.17887, 2.00332, 1.1614
Dipole moment mu (Debye): 4.2671
Isotropic polarizability alpha (Bohr^3): 85.91
HOMO energy (Hartree): -0.1915
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 1036.4696
Zero-point vibrational energy (Hartree): 0.126863
Internal energy at 0 K (Hartree): -396.917954
Internal energy at 298.15 K (Hartree): -396.910394
Enthalpy at 298.15 K (Hartree): -396.90945
Free energy at 298.15 K (Hartree): -396.95008
Heat capacity at 298.15 K (cal/mol K): 28.77
Atomization energy at 0 K (kcal/mol): -1621.375324452
Atomization energy at 298.15 K (kcal/mol): -1630.85196537
Atomization enthalpy at 298.15 K (kcal/mol): -1639.741885373
Atomization free energy at 298.15 K (kcal/mol): -1511.667925982