Molecule SMILES: OCC12CC(=O)C1O2
Rotational constants A, B, C (GHz): 5.57193, 1.33027, 1.21697
Dipole moment mu (Debye): 2.1537
Isotropic polarizability alpha (Bohr^3): 58.48
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 959.4934
Zero-point vibrational energy (Hartree): 0.105457
Internal energy at 0 K (Hartree): -419.641701
Internal energy at 298.15 K (Hartree): -419.634307
Enthalpy at 298.15 K (Hartree): -419.633363
Free energy at 298.15 K (Hartree): -419.673792
Heat capacity at 298.15 K (cal/mol K): 26.927
Atomization energy at 0 K (kcal/mol): -1388.3423271941
Atomization energy at 298.15 K (kcal/mol): -1396.145401609
Atomization enthalpy at 298.15 K (kcal/mol): -1403.849957111
Atomization free energy at 298.15 K (kcal/mol): -1294.581814941