Molecule SMILES: CNc1c(n(nn1)C)N
Rotational constants A, B, C (GHz): 3.14083, 1.26747, 0.96932
Dipole moment mu (Debye): 4.1175
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1239.4143
Zero-point vibrational energy (Hartree): 0.148761
Internal energy at 0 K (Hartree): -431.434512
Internal energy at 298.15 K (Hartree): -431.425033
Enthalpy at 298.15 K (Hartree): -431.424089
Free energy at 298.15 K (Hartree): -431.469323
Heat capacity at 298.15 K (cal/mol K): 33.498
Atomization energy at 0 K (kcal/mol): -1647.626535958
Atomization energy at 298.15 K (kcal/mol): -1657.674837575
Atomization enthalpy at 298.15 K (kcal/mol): -1667.750749588
Atomization free energy at 298.15 K (kcal/mol): -1525.616823543