Molecule SMILES: c1c(cc(cc1N)N)N
Rotational constants A, B, C (GHz): 1.81566, 1.8156, 0.91032
Dipole moment mu (Debye): 1.0027
Isotropic polarizability alpha (Bohr^3): 86.7
HOMO energy (Hartree): -0.1817
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1250.3542
Zero-point vibrational energy (Hartree): 0.150276
Internal energy at 0 K (Hartree): -398.1987
Internal energy at 298.15 K (Hartree): -398.190046
Enthalpy at 298.15 K (Hartree): -398.189102
Free energy at 298.15 K (Hartree): -398.231059
Heat capacity at 298.15 K (cal/mol K): 35.04
Atomization energy at 0 K (kcal/mol): -1797.203346252
Atomization energy at 298.15 K (kcal/mol): -1807.770597812
Atomization enthalpy at 298.15 K (kcal/mol): -1817.846509825
Atomization free energy at 298.15 K (kcal/mol): -1674.271195607