Molecule SMILES: C1CC1(CN2CC2)CO
Rotational constants A, B, C (GHz): 2.43647, 1.22465, 0.99927
Dipole moment mu (Debye): 3.0432
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1301.6816
Zero-point vibrational energy (Hartree): 0.194273
Internal energy at 0 K (Hartree): -404.298734
Internal energy at 298.15 K (Hartree): -404.289483
Enthalpy at 298.15 K (Hartree): -404.288538
Free energy at 298.15 K (Hartree): -404.33297
Heat capacity at 298.15 K (cal/mol K): 35.307
Atomization energy at 0 K (kcal/mol): -2020.165451569
Atomization energy at 298.15 K (kcal/mol): -2033.912918741
Atomization enthalpy at 298.15 K (kcal/mol): -2046.360187265
Atomization free energy at 298.15 K (kcal/mol): -1872.029401939