Molecule SMILES: CN1CC2(CO)C(O)C12
Rotational constants A, B, C (GHz): 2.86403, 1.19738, 1.0366
Dipole moment mu (Debye): 2.6551
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1236.3677
Zero-point vibrational energy (Hartree): 0.169748
Internal energy at 0 K (Hartree): -440.219334
Internal energy at 298.15 K (Hartree): -440.209883
Enthalpy at 298.15 K (Hartree): -440.208938
Free energy at 298.15 K (Hartree): -440.253381
Heat capacity at 298.15 K (cal/mol K): 35.322
Atomization energy at 0 K (kcal/mol): -1834.00800412
Atomization energy at 298.15 K (kcal/mol): -1845.852236495
Atomization enthalpy at 298.15 K (kcal/mol): -1857.113513009
Atomization free energy at 298.15 K (kcal/mol): -1698.868293389