Molecule SMILES: COC1C2CC(C#N)C12
Rotational constants A, B, C (GHz): 2.0402, 1.89427, 1.18635
Dipole moment mu (Debye): 4.0766
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1073.8817
Zero-point vibrational energy (Hartree): 0.147872
Internal energy at 0 K (Hartree): -401.919585
Internal energy at 298.15 K (Hartree): -401.911126
Enthalpy at 298.15 K (Hartree): -401.910181
Free energy at 298.15 K (Hartree): -401.952794
Heat capacity at 298.15 K (cal/mol K): 31.284
Atomization energy at 0 K (kcal/mol): -1782.9312815561
Atomization energy at 298.15 K (kcal/mol): -1793.6215248801
Atomization enthalpy at 298.15 K (kcal/mol): -1803.696809384
Atomization free energy at 298.15 K (kcal/mol): -1660.892703727