Molecule SMILES: c1c[nH]cc-2ncnc12
Rotational constants A, B, C (GHz): 4.01006, 1.71364, 1.20059
Dipole moment mu (Debye): 6.5576
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 940.1604
Zero-point vibrational energy (Hartree): 0.107171
Internal energy at 0 K (Hartree): -395.806678
Internal energy at 298.15 K (Hartree): -395.800885
Enthalpy at 298.15 K (Hartree): -395.799941
Free energy at 298.15 K (Hartree): -395.836702
Heat capacity at 298.15 K (cal/mol K): 23.576
Atomization energy at 0 K (kcal/mol): -1551.891252882
Atomization energy at 298.15 K (kcal/mol): -1560.699596715
Atomization enthalpy at 298.15 K (kcal/mol): -1568.403524708
Atomization free energy at 298.15 K (kcal/mol): -1454.235792266