Molecule SMILES: OC1C2COC(=O)CC12
Rotational constants A, B, C (GHz): 3.35197, 1.28977, 1.1332
Dipole moment mu (Debye): 5.0126
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1086.1244
Zero-point vibrational energy (Hartree): 0.13751
Internal energy at 0 K (Hartree): -458.982587
Internal energy at 298.15 K (Hartree): -458.97499
Enthalpy at 298.15 K (Hartree): -458.974046
Free energy at 298.15 K (Hartree): -459.014712
Heat capacity at 298.15 K (cal/mol K): 29.561
Atomization energy at 0 K (kcal/mol): -1698.0606893061
Atomization energy at 298.15 K (kcal/mol): -1708.402665135
Atomization enthalpy at 298.15 K (kcal/mol): -1717.8855811431
Atomization free energy at 298.15 K (kcal/mol): -1581.823432182