Molecule SMILES: CC1CC2=NC(N)=NN12
Rotational constants A, B, C (GHz): 4.67675, 1.17226, 0.97602
Dipole moment mu (Debye): 2.2586
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1202.7655
Zero-point vibrational energy (Hartree): 0.138242
Internal energy at 0 K (Hartree): -414.186331
Internal energy at 298.15 K (Hartree): -414.178369
Enthalpy at 298.15 K (Hartree): -414.177425
Free energy at 298.15 K (Hartree): -414.21881
Heat capacity at 298.15 K (cal/mol K): 30.244
Atomization energy at 0 K (kcal/mol): -1640.837516087
Atomization energy at 298.15 K (kcal/mol): -1650.949823622
Atomization enthalpy at 298.15 K (kcal/mol): -1660.4327396301
Atomization free energy at 298.15 K (kcal/mol): -1524.3580404891