Molecule SMILES: CN1C2CC(CO)CC12
Rotational constants A, B, C (GHz): 3.06914, 1.05984, 1.03727
Dipole moment mu (Debye): 2.0332
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1290.1796
Zero-point vibrational energy (Hartree): 0.195072
Internal energy at 0 K (Hartree): -404.32002
Internal energy at 298.15 K (Hartree): -404.310919
Enthalpy at 298.15 K (Hartree): -404.309975
Free energy at 298.15 K (Hartree): -404.354021
Heat capacity at 298.15 K (cal/mol K): 34.695
Atomization energy at 0 K (kcal/mol): -2033.522608143
Atomization energy at 298.15 K (kcal/mol): -2047.3642016651
Atomization enthalpy at 298.15 K (kcal/mol): -2059.812097698
Atomization free energy at 298.15 K (kcal/mol): -1885.239093898