Molecule SMILES: COC(=N)N(C=N)C=N
Rotational constants A, B, C (GHz): 2.34195, 1.36344, 0.86643
Dipole moment mu (Debye): 2.3098
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1295.9992
Zero-point vibrational energy (Hartree): 0.136384
Internal energy at 0 K (Hartree): -451.333838
Internal energy at 298.15 K (Hartree): -451.324419
Enthalpy at 298.15 K (Hartree): -451.323475
Free energy at 298.15 K (Hartree): -451.368839
Heat capacity at 298.15 K (cal/mol K): 32.87
Atomization energy at 0 K (kcal/mol): -1596.723633387
Atomization energy at 298.15 K (kcal/mol): -1605.9210328
Atomization enthalpy at 298.15 K (kcal/mol): -1615.403948808
Atomization free energy at 298.15 K (kcal/mol): -1481.5707118151