Molecule SMILES: CN1C2CC(O)(CO)C12
Rotational constants A, B, C (GHz): 2.52466, 1.42765, 1.13828
Dipole moment mu (Debye): 1.5702
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1142.6252
Zero-point vibrational energy (Hartree): 0.169937
Internal energy at 0 K (Hartree): -440.221183
Internal energy at 298.15 K (Hartree): -440.212194
Enthalpy at 298.15 K (Hartree): -440.21125
Free energy at 298.15 K (Hartree): -440.254441
Heat capacity at 298.15 K (cal/mol K): 34.964
Atomization energy at 0 K (kcal/mol): -1835.168268261
Atomization energy at 298.15 K (kcal/mol): -1847.3024097941
Atomization enthalpy at 298.15 K (kcal/mol): -1858.564313817
Atomization free energy at 298.15 K (kcal/mol): -1699.533452929