Molecule SMILES: OC1=NN2C3CC3C2=N1
Rotational constants A, B, C (GHz): 5.09307, 1.35801, 1.23189
Dipole moment mu (Debye): 3.5958
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 974.7366
Zero-point vibrational energy (Hartree): 0.103575
Internal energy at 0 K (Hartree): -432.819737
Internal energy at 298.15 K (Hartree): -432.813411
Enthalpy at 298.15 K (Hartree): -432.812467
Free energy at 298.15 K (Hartree): -432.850357
Heat capacity at 298.15 K (cal/mol K): 25.127
Atomization energy at 0 K (kcal/mol): -1423.41004015
Atomization energy at 298.15 K (kcal/mol): -1431.883294177
Atomization enthalpy at 298.15 K (kcal/mol): -1439.58722217
Atomization free energy at 298.15 K (kcal/mol): -1325.872551226