Molecule SMILES: NC1C2OCC(N)=NC12
Rotational constants A, B, C (GHz): 2.86653, 1.46461, 1.28573
Dipole moment mu (Debye): 3.925
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1047.2665
Zero-point vibrational energy (Hartree): 0.15
Internal energy at 0 K (Hartree): -435.242943
Internal energy at 298.15 K (Hartree): -435.234691
Enthalpy at 298.15 K (Hartree): -435.233746
Free energy at 298.15 K (Hartree): -435.27547
Heat capacity at 298.15 K (cal/mol K): 32.117
Atomization energy at 0 K (kcal/mol): -1688.2903741761
Atomization energy at 298.15 K (kcal/mol): -1699.109256845
Atomization enthalpy at 298.15 K (kcal/mol): -1709.184541349
Atomization free energy at 298.15 K (kcal/mol): -1565.207621371