Molecule SMILES: CC1CCC(O)C2CN12
Rotational constants A, B, C (GHz): 2.64137, 1.47535, 1.17291
Dipole moment mu (Debye): 2.0667
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1148.5667
Zero-point vibrational energy (Hartree): 0.195713
Internal energy at 0 K (Hartree): -404.331924
Internal energy at 298.15 K (Hartree): -404.32333
Enthalpy at 298.15 K (Hartree): -404.322385
Free energy at 298.15 K (Hartree): -404.364688
Heat capacity at 298.15 K (cal/mol K): 34.444
Atomization energy at 0 K (kcal/mol): -2040.9924752791
Atomization energy at 298.15 K (kcal/mol): -2055.1522158641
Atomization enthalpy at 298.15 K (kcal/mol): -2067.599484388
Atomization free energy at 298.15 K (kcal/mol): -1891.9327324011