Molecule SMILES: CC(=O)C(=O)OCCO
Rotational constants A, B, C (GHz): 3.4043, 0.86353, 0.71711
Dipole moment mu (Debye): 1.6391
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0759
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1551.198
Zero-point vibrational energy (Hartree): 0.132386
Internal energy at 0 K (Hartree): -496.138082
Internal energy at 298.15 K (Hartree): -496.127859
Enthalpy at 298.15 K (Hartree): -496.126915
Free energy at 298.15 K (Hartree): -496.175381
Heat capacity at 298.15 K (cal/mol K): 34.391
Atomization energy at 0 K (kcal/mol): -1658.9593484981
Atomization energy at 298.15 K (kcal/mol): -1667.6528581841
Atomization enthalpy at 298.15 K (kcal/mol): -1677.1357741921
Atomization free energy at 298.15 K (kcal/mol): -1545.7127992681