Molecule SMILES: c1ccc(c(c1)N)N
Rotational constants A, B, C (GHz): 3.34688, 2.21438, 1.33853
Dipole moment mu (Debye): 1.33
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.1861
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 886.5496
Zero-point vibrational energy (Hartree): 0.134292
Internal energy at 0 K (Hartree): -342.853086
Internal energy at 298.15 K (Hartree): -342.84613
Enthalpy at 298.15 K (Hartree): -342.845186
Free energy at 298.15 K (Hartree): -342.883658
Heat capacity at 298.15 K (cal/mol K): 28.141
Atomization energy at 0 K (kcal/mol): -1633.122292932
Atomization energy at 298.15 K (kcal/mol): -1642.9779492861
Atomization enthalpy at 298.15 K (kcal/mol): -1651.868496798
Atomization free energy at 298.15 K (kcal/mol): -1525.189489914