Molecule SMILES: COc1c(c(n[nH]1)N)N
Rotational constants A, B, C (GHz): 3.05708, 1.28668, 0.96275
Dipole moment mu (Debye): 2.0491
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.1847
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1210.9062
Zero-point vibrational energy (Hartree): 0.136818
Internal energy at 0 K (Hartree): -451.320474
Internal energy at 298.15 K (Hartree): -451.310771
Enthalpy at 298.15 K (Hartree): -451.309827
Free energy at 298.15 K (Hartree): -451.355723
Heat capacity at 298.15 K (cal/mol K): 34.26
Atomization energy at 0 K (kcal/mol): -1588.337603111
Atomization energy at 298.15 K (kcal/mol): -1597.356789968
Atomization enthalpy at 298.15 K (kcal/mol): -1606.839705976
Atomization free energy at 298.15 K (kcal/mol): -1473.3403037711