Molecule SMILES: CC1(CC11CCO1)C#N
Rotational constants A, B, C (GHz): 2.61242, 1.39167, 1.13513
Dipole moment mu (Debye): 5.6276
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1138.1474
Zero-point vibrational energy (Hartree): 0.146556
Internal energy at 0 K (Hartree): -401.931594
Internal energy at 298.15 K (Hartree): -401.922745
Enthalpy at 298.15 K (Hartree): -401.921801
Free energy at 298.15 K (Hartree): -401.965254
Heat capacity at 298.15 K (cal/mol K): 32.558
Atomization energy at 0 K (kcal/mol): -1790.4670371371
Atomization energy at 298.15 K (kcal/mol): -1800.9125519511
Atomization enthalpy at 298.15 K (kcal/mol): -1810.988463964
Atomization free energy at 298.15 K (kcal/mol): -1668.7114658671