Molecule SMILES: CCN1C2CC(O)CC12
Rotational constants A, B, C (GHz): 2.33926, 1.39387, 1.18419
Dipole moment mu (Debye): 2.1326
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1189.3409
Zero-point vibrational energy (Hartree): 0.1951
Internal energy at 0 K (Hartree): -404.327835
Internal energy at 298.15 K (Hartree): -404.318835
Enthalpy at 298.15 K (Hartree): -404.317891
Free energy at 298.15 K (Hartree): -404.361551
Heat capacity at 298.15 K (cal/mol K): 34.749
Atomization energy at 0 K (kcal/mol): -2038.426590978
Atomization energy at 298.15 K (kcal/mol): -2052.331562909
Atomization enthalpy at 298.15 K (kcal/mol): -2064.779458942
Atomization free energy at 298.15 K (kcal/mol): -1889.9642366681