Molecule SMILES: c1cc(c(c(c1)O)O)N
Rotational constants A, B, C (GHz): 2.32955, 1.83801, 1.03154
Dipole moment mu (Debye): 2.9653
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1091.2364
Zero-point vibrational energy (Hartree): 0.126039
Internal energy at 0 K (Hartree): -437.95452
Internal energy at 298.15 K (Hartree): -437.946465
Enthalpy at 298.15 K (Hartree): -437.945521
Free energy at 298.15 K (Hartree): -437.986853
Heat capacity at 298.15 K (cal/mol K): 31.451
Atomization energy at 0 K (kcal/mol): -1668.520075622
Atomization energy at 298.15 K (kcal/mol): -1677.686099585
Atomization enthalpy at 298.15 K (kcal/mol): -1686.576019588
Atomization free energy at 298.15 K (kcal/mol): -1559.046738009