Molecule SMILES: COC(=N)N1N=NN=N1
Rotational constants A, B, C (GHz): 4.78713, 1.15512, 0.93608
Dipole moment mu (Debye): 3.8768
Isotropic polarizability alpha (Bohr^3): 62.33
HOMO energy (Hartree): -0.3056
LUMO energy (Hartree): -0.0824
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1160.3369
Zero-point vibrational energy (Hartree): 0.089089
Internal energy at 0 K (Hartree): -482.183541
Internal energy at 298.15 K (Hartree): -482.17579
Enthalpy at 298.15 K (Hartree): -482.174845
Free energy at 298.15 K (Hartree): -482.216863
Heat capacity at 298.15 K (cal/mol K): 26.452
Atomization energy at 0 K (kcal/mol): -1205.54519044
Atomization energy at 298.15 K (kcal/mol): -1212.233808871
Atomization enthalpy at 298.15 K (kcal/mol): -1219.34411335
Atomization free energy at 298.15 K (kcal/mol): -1115.464390963