Molecule SMILES: CC1(C)CC2(CN2)CO1
Rotational constants A, B, C (GHz): 3.14341, 1.20882, 1.16064
Dipole moment mu (Debye): 2.2437
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1204.4251
Zero-point vibrational energy (Hartree): 0.193844
Internal energy at 0 K (Hartree): -404.337507
Internal energy at 298.15 K (Hartree): -404.328324
Enthalpy at 298.15 K (Hartree): -404.32738
Free energy at 298.15 K (Hartree): -404.371264
Heat capacity at 298.15 K (cal/mol K): 35.638
Atomization energy at 0 K (kcal/mol): -2044.4958580261
Atomization energy at 298.15 K (kcal/mol): -2058.2859958101
Atomization enthalpy at 298.15 K (kcal/mol): -2070.733891843
Atomization free energy at 298.15 K (kcal/mol): -1896.0592315851