Molecule SMILES: CC1CN2CC3(CO3)C12
Rotational constants A, B, C (GHz): 2.60522, 1.64657, 1.21714
Dipole moment mu (Debye): 0.5806
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1082.9006
Zero-point vibrational energy (Hartree): 0.171134
Internal energy at 0 K (Hartree): -403.078105
Internal energy at 298.15 K (Hartree): -403.069969
Enthalpy at 298.15 K (Hartree): -403.069025
Free energy at 298.15 K (Hartree): -403.111086
Heat capacity at 298.15 K (cal/mol K): 31.605
Atomization energy at 0 K (kcal/mol): -1882.061388322
Atomization energy at 298.15 K (kcal/mol): -1894.7314225411
Atomization enthalpy at 298.15 K (kcal/mol): -1905.993326564
Atomization free energy at 298.15 K (kcal/mol): -1746.508776669