Molecule SMILES: CC1(CC2OCC12)C#N
Rotational constants A, B, C (GHz): 3.273, 1.26868, 1.19092
Dipole moment mu (Debye): 2.5755
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1095.9862
Zero-point vibrational energy (Hartree): 0.147881
Internal energy at 0 K (Hartree): -401.928258
Internal energy at 298.15 K (Hartree): -401.920092
Enthalpy at 298.15 K (Hartree): -401.919148
Free energy at 298.15 K (Hartree): -401.961177
Heat capacity at 298.15 K (cal/mol K): 30.969
Atomization energy at 0 K (kcal/mol): -1788.3736671131
Atomization energy at 298.15 K (kcal/mol): -1799.247770574
Atomization enthalpy at 298.15 K (kcal/mol): -1809.323682587
Atomization free energy at 298.15 K (kcal/mol): -1666.1531116741