Molecule SMILES: Cn1c2c(nn[nH]2)nn1
Rotational constants A, B, C (GHz): 3.69256, 1.68893, 1.16749
Dipole moment mu (Debye): 6.9447
Isotropic polarizability alpha (Bohr^3): 66.45
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 956.5084
Zero-point vibrational energy (Hartree): 0.091657
Internal energy at 0 K (Hartree): -445.054762
Internal energy at 298.15 K (Hartree): -445.04789
Enthalpy at 298.15 K (Hartree): -445.046946
Free energy at 298.15 K (Hartree): -445.086221
Heat capacity at 298.15 K (cal/mol K): 25.208
Atomization energy at 0 K (kcal/mol): -1261.411061692
Atomization energy at 298.15 K (kcal/mol): -1268.651888043
Atomization enthalpy at 298.15 K (kcal/mol): -1275.762820031
Atomization free energy at 298.15 K (kcal/mol): -1170.41723662