Molecule SMILES: OC1COC2=C1NN=N2
Rotational constants A, B, C (GHz): 3.1717, 1.64697, 1.1683
Dipole moment mu (Debye): 6.2628
Isotropic polarizability alpha (Bohr^3): 63.74
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 980.5813
Zero-point vibrational energy (Hartree): 0.103206
Internal energy at 0 K (Hartree): -469.971984
Internal energy at 298.15 K (Hartree): -469.964904
Enthalpy at 298.15 K (Hartree): -469.963959
Free energy at 298.15 K (Hartree): -470.003916
Heat capacity at 298.15 K (cal/mol K): 26.382
Atomization energy at 0 K (kcal/mol): -1382.2705501101
Atomization energy at 298.15 K (kcal/mol): -1390.270034842
Atomization enthalpy at 298.15 K (kcal/mol): -1397.973335326
Atomization free energy at 298.15 K (kcal/mol): -1285.3003293221