Molecule SMILES: OCC1CC2OC(=O)C12
Rotational constants A, B, C (GHz): 2.78631, 1.33318, 1.0576
Dipole moment mu (Debye): 2.927
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1135.1527
Zero-point vibrational energy (Hartree): 0.136011
Internal energy at 0 K (Hartree): -458.964584
Internal energy at 298.15 K (Hartree): -458.956451
Enthalpy at 298.15 K (Hartree): -458.955507
Free energy at 298.15 K (Hartree): -458.997895
Heat capacity at 298.15 K (cal/mol K): 29.996
Atomization energy at 0 K (kcal/mol): -1686.7636447791
Atomization energy at 298.15 K (kcal/mol): -1696.769275784
Atomization enthalpy at 298.15 K (kcal/mol): -1706.252191792
Atomization free energy at 298.15 K (kcal/mol): -1571.270613329