Molecule SMILES: Cn1c2ncnn2nn1
Rotational constants A, B, C (GHz): 3.71376, 1.7883, 1.21637
Dipole moment mu (Debye): 3.7432
Isotropic polarizability alpha (Bohr^3): 65.59
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 930.1596
Zero-point vibrational energy (Hartree): 0.092463
Internal energy at 0 K (Hartree): -445.072493
Internal energy at 298.15 K (Hartree): -445.065833
Enthalpy at 298.15 K (Hartree): -445.064889
Free energy at 298.15 K (Hartree): -445.10414
Heat capacity at 298.15 K (cal/mol K): 23.897
Atomization energy at 0 K (kcal/mol): -1272.537423771
Atomization energy at 298.15 K (kcal/mol): -1279.91128203
Atomization enthalpy at 298.15 K (kcal/mol): -1287.022214018
Atomization free energy at 298.15 K (kcal/mol): -1181.661570391