Molecule SMILES: CC1C2OC(C#N)C12N
Rotational constants A, B, C (GHz): 2.17255, 1.52926, 1.35145
Dipole moment mu (Debye): 5.4271
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1055.4286
Zero-point vibrational energy (Hartree): 0.135069
Internal energy at 0 K (Hartree): -417.964131
Internal energy at 298.15 K (Hartree): -417.955295
Enthalpy at 298.15 K (Hartree): -417.954351
Free energy at 298.15 K (Hartree): -417.997387
Heat capacity at 298.15 K (cal/mol K): 32.816
Atomization energy at 0 K (kcal/mol): -1662.2801261261
Atomization energy at 298.15 K (kcal/mol): -1671.844618304
Atomization enthalpy at 298.15 K (kcal/mol): -1681.327534312
Atomization free energy at 298.15 K (kcal/mol): -1546.648415187