Molecule SMILES: OC1CN2C1=NCC2=N
Rotational constants A, B, C (GHz): 3.40934, 1.37348, 1.06224
Dipole moment mu (Debye): 0.5545
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1098.9266
Zero-point vibrational energy (Hartree): 0.126033
Internal energy at 0 K (Hartree): -434.050462
Internal energy at 298.15 K (Hartree): -434.042776
Enthalpy at 298.15 K (Hartree): -434.041832
Free energy at 298.15 K (Hartree): -434.082866
Heat capacity at 298.15 K (cal/mol K): 28.883
Atomization energy at 0 K (kcal/mol): -1567.849434261
Atomization energy at 298.15 K (kcal/mol): -1577.246381536
Atomization enthalpy at 298.15 K (kcal/mol): -1586.136301539
Atomization free energy at 298.15 K (kcal/mol): -1458.060459621