Molecule SMILES: NC1C2OC(=N)C12N
Rotational constants A, B, C (GHz): 2.72693, 2.20641, 1.70311
Dipole moment mu (Debye): 1.7762
Isotropic polarizability alpha (Bohr^3): 62.83
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 820.6823
Zero-point vibrational energy (Hartree): 0.119726
Internal energy at 0 K (Hartree): -395.930172
Internal energy at 298.15 K (Hartree): -395.922584
Enthalpy at 298.15 K (Hartree): -395.92164
Free energy at 298.15 K (Hartree): -395.961701
Heat capacity at 298.15 K (cal/mol K): 28.736
Atomization energy at 0 K (kcal/mol): -1396.2144275991
Atomization energy at 298.15 K (kcal/mol): -1404.783690503
Atomization enthalpy at 298.15 K (kcal/mol): -1413.08124201
Atomization free energy at 298.15 K (kcal/mol): -1295.003500989