Molecule SMILES: Cc1cn(nc1NC)C
Rotational constants A, B, C (GHz): 2.19162, 1.46138, 0.89299
Dipole moment mu (Debye): 1.5168
Isotropic polarizability alpha (Bohr^3): 85.37
HOMO energy (Hartree): -0.1823
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1339.4105
Zero-point vibrational energy (Hartree): 0.171141
Internal energy at 0 K (Hartree): -399.353067
Internal energy at 298.15 K (Hartree): -399.342991
Enthalpy at 298.15 K (Hartree): -399.342047
Free energy at 298.15 K (Hartree): -399.388958
Heat capacity at 298.15 K (cal/mol K): 35.359
Atomization energy at 0 K (kcal/mol): -1893.727408141
Atomization energy at 298.15 K (kcal/mol): -1905.179447391
Atomization enthalpy at 298.15 K (kcal/mol): -1916.441351414
Atomization free energy at 298.15 K (kcal/mol): -1759.640657512