Molecule SMILES: CC1CNC2=NC=NN12
Rotational constants A, B, C (GHz): 3.07976, 1.73803, 1.24294
Dipole moment mu (Debye): 4.1946
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 998.8234
Zero-point vibrational energy (Hartree): 0.140393
Internal energy at 0 K (Hartree): -414.216805
Internal energy at 298.15 K (Hartree): -414.20955
Enthalpy at 298.15 K (Hartree): -414.208605
Free energy at 298.15 K (Hartree): -414.248644
Heat capacity at 298.15 K (cal/mol K): 27.735
Atomization energy at 0 K (kcal/mol): -1659.960225353
Atomization energy at 298.15 K (kcal/mol): -1670.516181751
Atomization enthalpy at 298.15 K (kcal/mol): -1679.99847025
Atomization free energy at 298.15 K (kcal/mol): -1543.079143995