Molecule SMILES: CN=C1C2OC2C2CN12
Rotational constants A, B, C (GHz): 3.19545, 1.53906, 1.20046
Dipole moment mu (Debye): 2.1816
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1045.5822
Zero-point vibrational energy (Hartree): 0.136702
Internal energy at 0 K (Hartree): -417.959171
Internal energy at 298.15 K (Hartree): -417.951693
Enthalpy at 298.15 K (Hartree): -417.950749
Free energy at 298.15 K (Hartree): -417.991176
Heat capacity at 298.15 K (cal/mol K): 28.824
Atomization energy at 0 K (kcal/mol): -1659.1676814861
Atomization energy at 298.15 K (kcal/mol): -1669.584330886
Atomization enthalpy at 298.15 K (kcal/mol): -1679.067246894
Atomization free energy at 298.15 K (kcal/mol): -1542.750956788