Molecule SMILES: CN1CC11CCC(O)C1
Rotational constants A, B, C (GHz): 3.53956, 1.01387, 0.92749
Dipole moment mu (Debye): 2.4868
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1360.6866
Zero-point vibrational energy (Hartree): 0.19432
Internal energy at 0 K (Hartree): -404.328726
Internal energy at 298.15 K (Hartree): -404.319563
Enthalpy at 298.15 K (Hartree): -404.318619
Free energy at 298.15 K (Hartree): -404.36284
Heat capacity at 298.15 K (cal/mol K): 35.411
Atomization energy at 0 K (kcal/mol): -2038.9857014971
Atomization energy at 298.15 K (kcal/mol): -2052.7883894611
Atomization enthalpy at 298.15 K (kcal/mol): -2065.236285494
Atomization free energy at 298.15 K (kcal/mol): -1890.773095769