Molecule SMILES: OC1CC11CC(C1)C#N
Rotational constants A, B, C (GHz): 4.58307, 0.87631, 0.8265
Dipole moment mu (Debye): 5.2287
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1388.1759
Zero-point vibrational energy (Hartree): 0.147269
Internal energy at 0 K (Hartree): -401.932884
Internal energy at 298.15 K (Hartree): -401.924233
Enthalpy at 298.15 K (Hartree): -401.923289
Free energy at 298.15 K (Hartree): -401.966547
Heat capacity at 298.15 K (cal/mol K): 32.516
Atomization energy at 0 K (kcal/mol): -1791.2765237471
Atomization energy at 298.15 K (kcal/mol): -1801.8462853431
Atomization enthalpy at 298.15 K (kcal/mol): -1811.922197356
Atomization free energy at 298.15 K (kcal/mol): -1669.5228350041