Molecule SMILES: CC1=NNC(=N1)C1CO1
Rotational constants A, B, C (GHz): 5.66409, 0.98152, 0.88903
Dipole moment mu (Debye): 1.9133
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1295.3549
Zero-point vibrational energy (Hartree): 0.125618
Internal energy at 0 K (Hartree): -434.078316
Internal energy at 298.15 K (Hartree): -434.07029
Enthalpy at 298.15 K (Hartree): -434.069346
Free energy at 298.15 K (Hartree): -434.111538
Heat capacity at 298.15 K (cal/mol K): 28.833
Atomization energy at 0 K (kcal/mol): -1585.328069947
Atomization energy at 298.15 K (kcal/mol): -1594.511664162
Atomization enthalpy at 298.15 K (kcal/mol): -1603.401584165
Atomization free energy at 298.15 K (kcal/mol): -1476.052397669