Molecule SMILES: CN(C)c1nc([nH]n1)N
Rotational constants A, B, C (GHz): 3.98461, 1.11783, 0.88775
Dipole moment mu (Debye): 2.6605
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.1825
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1300.3168
Zero-point vibrational energy (Hartree): 0.149142
Internal energy at 0 K (Hartree): -431.470399
Internal energy at 298.15 K (Hartree): -431.460996
Enthalpy at 298.15 K (Hartree): -431.460052
Free energy at 298.15 K (Hartree): -431.504446
Heat capacity at 298.15 K (cal/mol K): 33.882
Atomization energy at 0 K (kcal/mol): -1670.145951441
Atomization energy at 298.15 K (kcal/mol): -1680.241943742
Atomization enthalpy at 298.15 K (kcal/mol): -1690.317855755
Atomization free energy at 298.15 K (kcal/mol): -1547.65682215