Molecule SMILES: c1c(n2c(n1)[nH]nn2)N
Rotational constants A, B, C (GHz): 3.43134, 1.78545, 1.18185
Dipole moment mu (Debye): 0.8252
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 940.0592
Zero-point vibrational energy (Hartree): 0.092706
Internal energy at 0 K (Hartree): -445.079265
Internal energy at 298.15 K (Hartree): -445.072491
Enthalpy at 298.15 K (Hartree): -445.071546
Free energy at 298.15 K (Hartree): -445.110375
Heat capacity at 298.15 K (cal/mol K): 25.66
Atomization energy at 0 K (kcal/mol): -1276.786914719
Atomization energy at 298.15 K (kcal/mol): -1284.089236952
Atomization enthalpy at 298.15 K (kcal/mol): -1291.199541431
Atomization free energy at 298.15 K (kcal/mol): -1185.574089006