Molecule SMILES: Cc1cc(c(o1)NC)N
Rotational constants A, B, C (GHz): 2.31845, 1.37799, 0.90847
Dipole moment mu (Debye): 0.9253
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.1798
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1316.6025
Zero-point vibrational energy (Hartree): 0.159304
Internal energy at 0 K (Hartree): -419.231236
Internal energy at 298.15 K (Hartree): -419.221605
Enthalpy at 298.15 K (Hartree): -419.220661
Free energy at 298.15 K (Hartree): -419.265724
Heat capacity at 298.15 K (cal/mol K): 35.204
Atomization energy at 0 K (kcal/mol): -1829.548297657
Atomization energy at 298.15 K (kcal/mol): -1840.391025668
Atomization enthalpy at 298.15 K (kcal/mol): -1851.059933686
Atomization free energy at 298.15 K (kcal/mol): -1701.318716034