Molecule SMILES: Cc1cc(nc(n1)N)C
Rotational constants A, B, C (GHz): 2.01156, 1.77585, 0.95468
Dipole moment mu (Debye): 0.7634
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1232.9515
Zero-point vibrational energy (Hartree): 0.14827
Internal energy at 0 K (Hartree): -398.220695
Internal energy at 298.15 K (Hartree): -398.211547
Enthalpy at 298.15 K (Hartree): -398.210603
Free energy at 298.15 K (Hartree): -398.25547
Heat capacity at 298.15 K (cal/mol K): 33.286
Atomization energy at 0 K (kcal/mol): -1811.005406707
Atomization energy at 298.15 K (kcal/mol): -1821.2626688211
Atomization enthalpy at 298.15 K (kcal/mol): -1831.338580834
Atomization free energy at 298.15 K (kcal/mol): -1689.5893178061