Molecule SMILES: CNc1cnn(c1N)C
Rotational constants A, B, C (GHz): 3.10953, 1.24203, 0.94855
Dipole moment mu (Debye): 2.3858
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1272.4642
Zero-point vibrational energy (Hartree): 0.160843
Internal energy at 0 K (Hartree): -415.391996
Internal energy at 298.15 K (Hartree): -415.382397
Enthalpy at 298.15 K (Hartree): -415.381452
Free energy at 298.15 K (Hartree): -415.426856
Heat capacity at 298.15 K (cal/mol K): 34.343
Atomization energy at 0 K (kcal/mol): -1769.551534658
Atomization energy at 298.15 K (kcal/mol): -1780.413715448
Atomization enthalpy at 298.15 K (kcal/mol): -1791.081995957
Atomization free energy at 298.15 K (kcal/mol): -1641.195196217