Molecule SMILES: COC(=O)CC(=O)OC
Rotational constants A, B, C (GHz): 4.08309, 0.8171, 0.77129
Dipole moment mu (Debye): 2.5101
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1523.3217
Zero-point vibrational energy (Hartree): 0.132854
Internal energy at 0 K (Hartree): -496.162896
Internal energy at 298.15 K (Hartree): -496.152549
Enthalpy at 298.15 K (Hartree): -496.151605
Free energy at 298.15 K (Hartree): -496.200722
Heat capacity at 298.15 K (cal/mol K): 33.747
Atomization energy at 0 K (kcal/mol): -1674.5303568241
Atomization energy at 298.15 K (kcal/mol): -1683.1460553941
Atomization enthalpy at 298.15 K (kcal/mol): -1692.6289714021
Atomization free energy at 298.15 K (kcal/mol): -1561.614504837