Molecule SMILES: Cn1c(cc(n1)N)N
Rotational constants A, B, C (GHz): 3.9273, 1.75093, 1.22569
Dipole moment mu (Debye): 2.3841
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.1852
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 961.7164
Zero-point vibrational energy (Hartree): 0.132479
Internal energy at 0 K (Hartree): -376.1194
Internal energy at 298.15 K (Hartree): -376.111158
Enthalpy at 298.15 K (Hartree): -376.110214
Free energy at 298.15 K (Hartree): -376.151701
Heat capacity at 298.15 K (cal/mol K): 30.279
Atomization energy at 0 K (kcal/mol): -1502.685762156
Atomization energy at 298.15 K (kcal/mol): -1511.733186918
Atomization enthalpy at 298.15 K (kcal/mol): -1520.62373443
Atomization free energy at 298.15 K (kcal/mol): -1395.221708361