Molecule SMILES: CN1CC2(CO2)C11CC1
Rotational constants A, B, C (GHz): 2.48087, 1.59431, 1.16525
Dipole moment mu (Debye): 2.2865
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1124.3638
Zero-point vibrational energy (Hartree): 0.169377
Internal energy at 0 K (Hartree): -403.078611
Internal energy at 298.15 K (Hartree): -403.069914
Enthalpy at 298.15 K (Hartree): -403.06897
Free energy at 298.15 K (Hartree): -403.11187
Heat capacity at 298.15 K (cal/mol K): 33.46
Atomization energy at 0 K (kcal/mol): -1882.378907876
Atomization energy at 298.15 K (kcal/mol): -1894.696909546
Atomization enthalpy at 298.15 K (kcal/mol): -1905.958813569
Atomization free energy at 298.15 K (kcal/mol): -1747.000743725