Molecule SMILES: COC1=NC(=N)N=NN1
Rotational constants A, B, C (GHz): 3.19467, 1.4085, 0.99382
Dipole moment mu (Debye): 4.7027
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 1118.1019
Zero-point vibrational energy (Hartree): 0.101897
Internal energy at 0 K (Hartree): -466.159782
Internal energy at 298.15 K (Hartree): -466.151909
Enthalpy at 298.15 K (Hartree): -466.150965
Free energy at 298.15 K (Hartree): -466.192776
Heat capacity at 298.15 K (cal/mol K): 28.162
Atomization energy at 0 K (kcal/mol): -1339.240375453
Atomization energy at 298.15 K (kcal/mol): -1346.741618039
Atomization enthalpy at 298.15 K (kcal/mol): -1354.445546032
Atomization free energy at 298.15 K (kcal/mol): -1242.576379057