Molecule SMILES: COc1c(c(c[nH]1)N)N
Rotational constants A, B, C (GHz): 3.00872, 1.27125, 0.94941
Dipole moment mu (Debye): 1.4071
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.1691
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1239.617
Zero-point vibrational energy (Hartree): 0.147956
Internal energy at 0 K (Hartree): -435.270405
Internal energy at 298.15 K (Hartree): -435.260473
Enthalpy at 298.15 K (Hartree): -435.259528
Free energy at 298.15 K (Hartree): -435.305432
Heat capacity at 298.15 K (cal/mol K): 35.754
Atomization energy at 0 K (kcal/mol): -1705.523026334
Atomization energy at 298.15 K (kcal/mol): -1715.287693883
Atomization enthalpy at 298.15 K (kcal/mol): -1725.362978387
Atomization free energy at 298.15 K (kcal/mol): -1584.0090460291