Molecule SMILES: CC1=C(N)C=NNC1=N
Rotational constants A, B, C (GHz): 2.28348, 1.8759, 1.03732
Dipole moment mu (Debye): 3.0829
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.1919
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.1588
Electronic spatial extent r2 (Bohr^2): 1108.8198
Zero-point vibrational energy (Hartree): 0.137925
Internal energy at 0 K (Hartree): -414.211154
Internal energy at 298.15 K (Hartree): -414.202627
Enthalpy at 298.15 K (Hartree): -414.201683
Free energy at 298.15 K (Hartree): -414.244318
Heat capacity at 298.15 K (cal/mol K): 32.458
Atomization energy at 0 K (kcal/mol): -1656.414171994
Atomization energy at 298.15 K (kcal/mol): -1666.171936944
Atomization enthalpy at 298.15 K (kcal/mol): -1675.654852952
Atomization free energy at 298.15 K (kcal/mol): -1540.3645400611