Molecule SMILES: CN(C)c1c([nH]cn1)N
Rotational constants A, B, C (GHz): 2.59012, 1.36902, 1.09349
Dipole moment mu (Debye): 2.9282
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1185.3762
Zero-point vibrational energy (Hartree): 0.160714
Internal energy at 0 K (Hartree): -415.406655
Internal energy at 298.15 K (Hartree): -415.397383
Enthalpy at 298.15 K (Hartree): -415.396439
Free energy at 298.15 K (Hartree): -415.44077
Heat capacity at 298.15 K (cal/mol K): 34.281
Atomization energy at 0 K (kcal/mol): -1778.750189089
Atomization energy at 298.15 K (kcal/mol): -1789.817565322
Atomization enthalpy at 298.15 K (kcal/mol): -1800.48647334
Atomization free energy at 298.15 K (kcal/mol): -1649.926356443