Molecule SMILES: CC1CN2C(C3CO3)C12
Rotational constants A, B, C (GHz): 2.65291, 1.48813, 1.24363
Dipole moment mu (Debye): 1.2777
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1099.0458
Zero-point vibrational energy (Hartree): 0.171302
Internal energy at 0 K (Hartree): -403.068683
Internal energy at 298.15 K (Hartree): -403.060327
Enthalpy at 298.15 K (Hartree): -403.059383
Free energy at 298.15 K (Hartree): -403.10171
Heat capacity at 298.15 K (cal/mol K): 31.969
Atomization energy at 0 K (kcal/mol): -1876.1489985241
Atomization energy at 298.15 K (kcal/mol): -1888.680980763
Atomization enthalpy at 298.15 K (kcal/mol): -1899.942884786
Atomization free energy at 298.15 K (kcal/mol): -1740.6252522851