Molecule SMILES: OC1C2CC1(OC2)C#N
Rotational constants A, B, C (GHz): 2.54305, 1.70921, 1.26018
Dipole moment mu (Debye): 3.9045
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 995.9673
Zero-point vibrational energy (Hartree): 0.125204
Internal energy at 0 K (Hartree): -437.864799
Internal energy at 298.15 K (Hartree): -437.857345
Enthalpy at 298.15 K (Hartree): -437.856401
Free energy at 298.15 K (Hartree): -437.896544
Heat capacity at 298.15 K (cal/mol K): 29.183
Atomization energy at 0 K (kcal/mol): -1612.2193406331
Atomization energy at 298.15 K (kcal/mol): -1621.762497505
Atomization enthalpy at 298.15 K (kcal/mol): -1630.652417508
Atomization free energy at 298.15 K (kcal/mol): -1502.377027728