Molecule SMILES: CNc1cn(cn1)C
Rotational constants A, B, C (GHz): 5.1234, 1.37525, 1.10419
Dipole moment mu (Debye): 2.9219
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.1762
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1080.0663
Zero-point vibrational energy (Hartree): 0.143709
Internal energy at 0 K (Hartree): -360.073751
Internal energy at 298.15 K (Hartree): -360.065539
Enthalpy at 298.15 K (Hartree): -360.064595
Free energy at 298.15 K (Hartree): -360.106537
Heat capacity at 298.15 K (cal/mol K): 29.414
Atomization energy at 0 K (kcal/mol): -1622.644775159
Atomization energy at 298.15 K (kcal/mol): -1632.600205444
Atomization enthalpy at 298.15 K (kcal/mol): -1642.083748961
Atomization free energy at 298.15 K (kcal/mol): -1509.107689262