Molecule SMILES: OCC1OC2CC(=O)C12
Rotational constants A, B, C (GHz): 2.76105, 1.34548, 1.08511
Dipole moment mu (Debye): 2.6689
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1124.1388
Zero-point vibrational energy (Hartree): 0.135027
Internal energy at 0 K (Hartree): -458.936856
Internal energy at 298.15 K (Hartree): -458.928708
Enthalpy at 298.15 K (Hartree): -458.927763
Free energy at 298.15 K (Hartree): -458.970193
Heat capacity at 298.15 K (cal/mol K): 30.405
Atomization energy at 0 K (kcal/mol): -1669.3640752271
Atomization energy at 298.15 K (kcal/mol): -1679.360293597
Atomization enthalpy at 298.15 K (kcal/mol): -1688.842582096
Atomization free energy at 298.15 K (kcal/mol): -1553.887359011