Molecule SMILES: c1cc(c(cc1O)N)N
Rotational constants A, B, C (GHz): 3.14721, 1.31694, 0.9315
Dipole moment mu (Debye): 2.0373
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.177
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1203.1505
Zero-point vibrational energy (Hartree): 0.138388
Internal energy at 0 K (Hartree): -418.073582
Internal energy at 298.15 K (Hartree): -418.065332
Enthalpy at 298.15 K (Hartree): -418.064387
Free energy at 298.15 K (Hartree): -418.105734
Heat capacity at 298.15 K (cal/mol K): 32.951
Atomization energy at 0 K (kcal/mol): -1730.961613685
Atomization energy at 298.15 K (kcal/mol): -1740.8938261371
Atomization enthalpy at 298.15 K (kcal/mol): -1750.376114636
Atomization free energy at 298.15 K (kcal/mol): -1614.63713281