Molecule SMILES: CCN1CC2(C1)CCO2
Rotational constants A, B, C (GHz): 4.88859, 0.85205, 0.83689
Dipole moment mu (Debye): 2.2456
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1502.9
Zero-point vibrational energy (Hartree): 0.193471
Internal energy at 0 K (Hartree): -404.306709
Internal energy at 298.15 K (Hartree): -404.297465
Enthalpy at 298.15 K (Hartree): -404.296521
Free energy at 298.15 K (Hartree): -404.341307
Heat capacity at 298.15 K (cal/mol K): 34.318
Atomization energy at 0 K (kcal/mol): -2025.1698358441
Atomization energy at 298.15 K (kcal/mol): -2038.9216955791
Atomization enthalpy at 298.15 K (kcal/mol): -2051.369591612
Atomization free energy at 298.15 K (kcal/mol): -1877.260944472