Molecule SMILES: C1OC1C1=CN=NC=N1
Rotational constants A, B, C (GHz): 4.6891, 1.17147, 0.99956
Dipole moment mu (Debye): 3.2492
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0767
HOMO-LUMO gap (Hartree): 0.165
Electronic spatial extent r2 (Bohr^2): 1121.8453
Zero-point vibrational energy (Hartree): 0.102403
Internal energy at 0 K (Hartree): -432.846247
Internal energy at 298.15 K (Hartree): -432.839298
Enthalpy at 298.15 K (Hartree): -432.838354
Free energy at 298.15 K (Hartree): -432.87829
Heat capacity at 298.15 K (cal/mol K): 25.354
Atomization energy at 0 K (kcal/mol): -1440.04530374
Atomization energy at 298.15 K (kcal/mol): -1448.12761966
Atomization enthalpy at 298.15 K (kcal/mol): -1455.831547653
Atomization free energy at 298.15 K (kcal/mol): -1343.4007601231