Molecule SMILES: COCC1OCC(=O)O1
Rotational constants A, B, C (GHz): 2.37318, 1.53568, 1.19192
Dipole moment mu (Debye): 2.6282
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1082.4589
Zero-point vibrational energy (Hartree): 0.135032
Internal energy at 0 K (Hartree): -496.121596
Internal energy at 298.15 K (Hartree): -496.112854
Enthalpy at 298.15 K (Hartree): -496.11191
Free energy at 298.15 K (Hartree): -496.155958
Heat capacity at 298.15 K (cal/mol K): 30.528
Atomization energy at 0 K (kcal/mol): -1648.6142351241
Atomization energy at 298.15 K (kcal/mol): -1658.237085639
Atomization enthalpy at 298.15 K (kcal/mol): -1667.720001647
Atomization free energy at 298.15 K (kcal/mol): -1533.524691961