Molecule SMILES: N=C1OC=NN1CC#N
Rotational constants A, B, C (GHz): 3.07188, 1.30527, 1.05526
Dipole moment mu (Debye): 3.9861
Isotropic polarizability alpha (Bohr^3): 64.78
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1088.0266
Zero-point vibrational energy (Hartree): 0.090193
Internal energy at 0 K (Hartree): -448.934358
Internal energy at 298.15 K (Hartree): -448.926647
Enthalpy at 298.15 K (Hartree): -448.925703
Free energy at 298.15 K (Hartree): -448.968043
Heat capacity at 298.15 K (cal/mol K): 27.062
Atomization energy at 0 K (kcal/mol): -1346.731577895
Atomization energy at 298.15 K (kcal/mol): -1353.446551704
Atomization enthalpy at 298.15 K (kcal/mol): -1360.557483692
Atomization free energy at 298.15 K (kcal/mol): -1257.4947780231