Molecule SMILES: OC1=CC(=N)OC=N1
Rotational constants A, B, C (GHz): 4.26002, 1.90746, 1.31753
Dipole moment mu (Debye): 3.1533
Isotropic polarizability alpha (Bohr^3): 61.66
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 838.6952
Zero-point vibrational energy (Hartree): 0.085659
Internal energy at 0 K (Hartree): -414.701504
Internal energy at 298.15 K (Hartree): -414.695267
Enthalpy at 298.15 K (Hartree): -414.694323
Free energy at 298.15 K (Hartree): -414.731915
Heat capacity at 298.15 K (cal/mol K): 23.728
Atomization energy at 0 K (kcal/mol): -1265.336757996
Atomization energy at 298.15 K (kcal/mol): -1272.0881273271
Atomization enthalpy at 298.15 K (kcal/mol): -1278.606690819
Atomization free energy at 298.15 K (kcal/mol): -1183.532802229