Molecule SMILES: C1OC11CN2N=NC=C12
Rotational constants A, B, C (GHz): 4.62598, 1.32468, 1.11462
Dipole moment mu (Debye): 4.5556
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1028.8037
Zero-point vibrational energy (Hartree): 0.102528
Internal energy at 0 K (Hartree): -432.792334
Internal energy at 298.15 K (Hartree): -432.785716
Enthalpy at 298.15 K (Hartree): -432.784772
Free energy at 298.15 K (Hartree): -432.823613
Heat capacity at 298.15 K (cal/mol K): 24.982
Atomization energy at 0 K (kcal/mol): -1406.214411023
Atomization energy at 298.15 K (kcal/mol): -1414.504432422
Atomization enthalpy at 298.15 K (kcal/mol): -1422.208360415
Atomization free energy at 298.15 K (kcal/mol): -1309.0904505301