Molecule SMILES: CC(=O)OCC(=O)C=O
Rotational constants A, B, C (GHz): 5.09324, 0.70599, 0.62481
Dipole moment mu (Debye): 2.3978
Isotropic polarizability alpha (Bohr^3): 64.24
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.1031
HOMO-LUMO gap (Hartree): 0.157
Electronic spatial extent r2 (Bohr^2): 1673.6436
Zero-point vibrational energy (Hartree): 0.10733
Internal energy at 0 K (Hartree): -494.93845
Internal energy at 298.15 K (Hartree): -494.928374
Enthalpy at 298.15 K (Hartree): -494.92743
Free energy at 298.15 K (Hartree): -494.977568
Heat capacity at 298.15 K (cal/mol K): 32.326
Atomization energy at 0 K (kcal/mol): -1534.0310917241
Atomization energy at 298.15 K (kcal/mol): -1541.0397397451
Atomization enthalpy at 298.15 K (kcal/mol): -1549.336663743
Atomization free energy at 298.15 K (kcal/mol): -1435.2969431371