Molecule SMILES: Cc1cn(nc1C)C
Rotational constants A, B, C (GHz): 3.55701, 1.73481, 1.19221
Dipole moment mu (Debye): 1.9389
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1036.7162
Zero-point vibrational energy (Hartree): 0.153693
Internal energy at 0 K (Hartree): -344.023101
Internal energy at 298.15 K (Hartree): -344.014236
Enthalpy at 298.15 K (Hartree): -344.013292
Free energy at 298.15 K (Hartree): -344.056965
Heat capacity at 298.15 K (cal/mol K): 30.907
Atomization energy at 0 K (kcal/mol): -1739.465615653
Atomization energy at 298.15 K (kcal/mol): -1749.900462814
Atomization enthalpy at 298.15 K (kcal/mol): -1759.977002336
Atomization free energy at 298.15 K (kcal/mol): -1620.227610491