Molecule SMILES: CC1=NC2(CC2)C(=N)N1
Rotational constants A, B, C (GHz): 2.89223, 1.48358, 1.06927
Dipole moment mu (Debye): 3.4498
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1146.3069
Zero-point vibrational energy (Hartree): 0.148416
Internal energy at 0 K (Hartree): -398.159248
Internal energy at 298.15 K (Hartree): -398.150802
Enthalpy at 298.15 K (Hartree): -398.149858
Free energy at 298.15 K (Hartree): -398.192094
Heat capacity at 298.15 K (cal/mol K): 32.232
Atomization energy at 0 K (kcal/mol): -1772.446861184
Atomization energy at 298.15 K (kcal/mol): -1783.1446346161
Atomization enthalpy at 298.15 K (kcal/mol): -1793.220546629
Atomization free energy at 298.15 K (kcal/mol): -1649.820307422