Molecule SMILES: NC1=COC(=N)C(=N)N1
Rotational constants A, B, C (GHz): 3.11281, 1.46108, 0.99716
Dipole moment mu (Debye): 4.8222
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1114.952
Zero-point vibrational energy (Hartree): 0.114787
Internal energy at 0 K (Hartree): -450.143513
Internal energy at 298.15 K (Hartree): -450.13553
Enthalpy at 298.15 K (Hartree): -450.134586
Free energy at 298.15 K (Hartree): -450.176039
Heat capacity at 298.15 K (cal/mol K): 30.547
Atomization energy at 0 K (kcal/mol): -1477.635602876
Atomization energy at 298.15 K (kcal/mol): -1485.956999725
Atomization enthalpy at 298.15 K (kcal/mol): -1494.253923723
Atomization free energy at 298.15 K (kcal/mol): -1374.300558301