Molecule SMILES: COC1=CC(=N)NN=N1
Rotational constants A, B, C (GHz): 4.04315, 1.18871, 0.92398
Dipole moment mu (Debye): 1.8268
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0693
HOMO-LUMO gap (Hartree): 0.1513
Electronic spatial extent r2 (Bohr^2): 1205.2568
Zero-point vibrational energy (Hartree): 0.11354
Internal energy at 0 K (Hartree): -450.099501
Internal energy at 298.15 K (Hartree): -450.091564
Enthalpy at 298.15 K (Hartree): -450.09062
Free energy at 298.15 K (Hartree): -450.132299
Heat capacity at 298.15 K (cal/mol K): 29.092
Atomization energy at 0 K (kcal/mol): -1450.017676768
Atomization energy at 298.15 K (kcal/mol): -1458.367939031
Atomization enthalpy at 298.15 K (kcal/mol): -1466.664863029
Atomization free energy at 298.15 K (kcal/mol): -1346.8533146411