Molecule SMILES: Cc1c(cc(cn1)N)N
Rotational constants A, B, C (GHz): 3.09403, 1.34623, 0.94528
Dipole moment mu (Debye): 3.5712
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.19
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1225.2682
Zero-point vibrational energy (Hartree): 0.149523
Internal energy at 0 K (Hartree): -398.196699
Internal energy at 298.15 K (Hartree): -398.188084
Enthalpy at 298.15 K (Hartree): -398.18714
Free energy at 298.15 K (Hartree): -398.229211
Heat capacity at 298.15 K (cal/mol K): 33.88
Atomization energy at 0 K (kcal/mol): -1795.947700743
Atomization energy at 298.15 K (kcal/mol): -1806.539425154
Atomization enthalpy at 298.15 K (kcal/mol): -1816.615337167
Atomization free energy at 298.15 K (kcal/mol): -1673.111558975