Molecule SMILES: COCC1OC2C(O)C12
Rotational constants A, B, C (GHz): 3.30044, 1.00271, 0.91392
Dipole moment mu (Debye): 0.645
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1349.1576
Zero-point vibrational energy (Hartree): 0.157932
Internal energy at 0 K (Hartree): -460.091377
Internal energy at 298.15 K (Hartree): -460.082397
Enthalpy at 298.15 K (Hartree): -460.081453
Free energy at 298.15 K (Hartree): -460.125784
Heat capacity at 298.15 K (cal/mol K): 32.87
Atomization energy at 0 K (kcal/mol): -1765.9847735021
Atomization energy at 298.15 K (kcal/mol): -1777.2360098721
Atomization enthalpy at 298.15 K (kcal/mol): -1787.9049178901
Atomization free energy at 298.15 K (kcal/mol): -1637.808530144