Molecule SMILES: OC1CN2C(C3CO3)C12
Rotational constants A, B, C (GHz): 3.00865, 1.24445, 1.08843
Dipole moment mu (Debye): 3.1169
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1158.0068
Zero-point vibrational energy (Hartree): 0.147673
Internal energy at 0 K (Hartree): -438.997165
Internal energy at 298.15 K (Hartree): -438.98908
Enthalpy at 298.15 K (Hartree): -438.988136
Free energy at 298.15 K (Hartree): -439.030199
Heat capacity at 298.15 K (cal/mol K): 30.737
Atomization energy at 0 K (kcal/mol): -1694.937577013
Atomization energy at 298.15 K (kcal/mol): -1705.8618811941
Atomization enthalpy at 298.15 K (kcal/mol): -1715.937793207
Atomization free energy at 298.15 K (kcal/mol): -1572.533161437