Molecule SMILES: OC1COC2=C1NC=N2
Rotational constants A, B, C (GHz): 3.11327, 1.65421, 1.16874
Dipole moment mu (Debye): 4.7899
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 998.5745
Zero-point vibrational energy (Hartree): 0.115284
Internal energy at 0 K (Hartree): -453.958041
Internal energy at 298.15 K (Hartree): -453.950794
Enthalpy at 298.15 K (Hartree): -453.949849
Free energy at 298.15 K (Hartree): -453.990001
Heat capacity at 298.15 K (cal/mol K): 27.458
Atomization energy at 0 K (kcal/mol): -1522.1253634671
Atomization energy at 298.15 K (kcal/mol): -1530.909234449
Atomization enthalpy at 298.15 K (kcal/mol): -1539.205530938
Atomization free energy at 298.15 K (kcal/mol): -1418.7953389641