Molecule SMILES: Cc1c(cc(o1)N)N
Rotational constants A, B, C (GHz): 3.52808, 1.77013, 1.19126
Dipole moment mu (Debye): 2.3044
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.1627
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 986.6914
Zero-point vibrational energy (Hartree): 0.130776
Internal energy at 0 K (Hartree): -379.949118
Internal energy at 298.15 K (Hartree): -379.940642
Enthalpy at 298.15 K (Hartree): -379.939698
Free energy at 298.15 K (Hartree): -379.981676
Heat capacity at 298.15 K (cal/mol K): 31.093
Atomization energy at 0 K (kcal/mol): -1556.707384457
Atomization energy at 298.15 K (kcal/mol): -1565.6085996221
Atomization enthalpy at 298.15 K (kcal/mol): -1574.499147134
Atomization free energy at 298.15 K (kcal/mol): -1449.764790641