Molecule SMILES: CN1C(=N)OC(N)=C1C
Rotational constants A, B, C (GHz): 2.35415, 1.66593, 0.99291
Dipole moment mu (Debye): 2.8573
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.1785
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1179.6738
Zero-point vibrational energy (Hartree): 0.147279
Internal energy at 0 K (Hartree): -435.2972
Internal energy at 298.15 K (Hartree): -435.287565
Enthalpy at 298.15 K (Hartree): -435.28662
Free energy at 298.15 K (Hartree): -435.331976
Heat capacity at 298.15 K (cal/mol K): 34.605
Atomization energy at 0 K (kcal/mol): -1722.337129989
Atomization energy at 298.15 K (kcal/mol): -1732.288167711
Atomization enthalpy at 298.15 K (kcal/mol): -1742.363452215
Atomization free energy at 298.15 K (kcal/mol): -1600.665644925