Molecule SMILES: c1cc(c(cc1N)O)N
Rotational constants A, B, C (GHz): 3.14407, 1.31942, 0.93143
Dipole moment mu (Debye): 2.5656
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.1666
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1208.4918
Zero-point vibrational energy (Hartree): 0.137833
Internal energy at 0 K (Hartree): -418.072267
Internal energy at 298.15 K (Hartree): -418.06376
Enthalpy at 298.15 K (Hartree): -418.062816
Free energy at 298.15 K (Hartree): -418.104605
Heat capacity at 298.15 K (cal/mol K): 33.679
Atomization energy at 0 K (kcal/mol): -1730.13643935
Atomization energy at 298.15 K (kcal/mol): -1739.907381989
Atomization enthalpy at 298.15 K (kcal/mol): -1749.390297997
Atomization free energy at 298.15 K (kcal/mol): -1613.928675149