Molecule SMILES: c1(nnc(o1)N)N
Rotational constants A, B, C (GHz): 7.43042, 2.27762, 1.75147
Dipole moment mu (Debye): 3.666
Isotropic polarizability alpha (Bohr^3): 48.81
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 658.8282
Zero-point vibrational energy (Hartree): 0.080574
Internal energy at 0 K (Hartree): -372.768039
Internal energy at 298.15 K (Hartree): -372.761951
Enthalpy at 298.15 K (Hartree): -372.761007
Free energy at 298.15 K (Hartree): -372.797595
Heat capacity at 298.15 K (cal/mol K): 22.526
Atomization energy at 0 K (kcal/mol): -1050.06101042
Atomization energy at 298.15 K (kcal/mol): -1056.01607083
Atomization enthalpy at 298.15 K (kcal/mol): -1061.942265826
Atomization free energy at 298.15 K (kcal/mol): -976.487462697