Molecule SMILES: COC1=NC(=N)NC=N1
Rotational constants A, B, C (GHz): 3.06487, 1.44274, 0.98706
Dipole moment mu (Debye): 1.0271
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1134.4284
Zero-point vibrational energy (Hartree): 0.115589
Internal energy at 0 K (Hartree): -450.177624
Internal energy at 298.15 K (Hartree): -450.169981
Enthalpy at 298.15 K (Hartree): -450.169037
Free energy at 298.15 K (Hartree): -450.210052
Heat capacity at 298.15 K (cal/mol K): 28.074
Atomization energy at 0 K (kcal/mol): -1499.040562375
Atomization energy at 298.15 K (kcal/mol): -1507.575312284
Atomization enthalpy at 298.15 K (kcal/mol): -1515.872236282
Atomization free energy at 298.15 K (kcal/mol): -1395.6440219181