Molecule SMILES: c1cc(c(c(c1)O)N)N
Rotational constants A, B, C (GHz): 2.31, 1.83084, 1.02489
Dipole moment mu (Debye): 0.2157
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.1837
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1112.4827
Zero-point vibrational energy (Hartree): 0.138491
Internal energy at 0 K (Hartree): -418.075838
Internal energy at 298.15 K (Hartree): -418.067599
Enthalpy at 298.15 K (Hartree): -418.066655
Free energy at 298.15 K (Hartree): -418.107896
Heat capacity at 298.15 K (cal/mol K): 32.96
Atomization energy at 0 K (kcal/mol): -1732.377273989
Atomization energy at 298.15 K (kcal/mol): -1742.31638904
Atomization enthalpy at 298.15 K (kcal/mol): -1751.799305048
Atomization free energy at 298.15 K (kcal/mol): -1615.993807268