Molecule SMILES: OCC(O)C1CC(=O)O1
Rotational constants A, B, C (GHz): 4.26493, 0.87034, 0.86719
Dipole moment mu (Debye): 2.4131
Isotropic polarizability alpha (Bohr^3): 64.66
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1355.8541
Zero-point vibrational energy (Hartree): 0.13503
Internal energy at 0 K (Hartree): -496.118776
Internal energy at 298.15 K (Hartree): -496.109989
Enthalpy at 298.15 K (Hartree): -496.109045
Free energy at 298.15 K (Hartree): -496.152873
Heat capacity at 298.15 K (cal/mol K): 32.122
Atomization energy at 0 K (kcal/mol): -1646.8446597441
Atomization energy at 298.15 K (kcal/mol): -1656.439272354
Atomization enthalpy at 298.15 K (kcal/mol): -1665.922188362
Atomization free energy at 298.15 K (kcal/mol): -1531.5888266961