Molecule SMILES: CC(O)C(OC=O)C=O
Rotational constants A, B, C (GHz): 2.38526, 1.14098, 0.80936
Dipole moment mu (Debye): 5.2678
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1364.5208
Zero-point vibrational energy (Hartree): 0.13152
Internal energy at 0 K (Hartree): -496.121385
Internal energy at 298.15 K (Hartree): -496.111335
Enthalpy at 298.15 K (Hartree): -496.110391
Free energy at 298.15 K (Hartree): -496.156986
Heat capacity at 298.15 K (cal/mol K): 34.68
Atomization energy at 0 K (kcal/mol): -1648.4818307251
Atomization energy at 298.15 K (kcal/mol): -1657.283899468
Atomization enthalpy at 298.15 K (kcal/mol): -1666.7668154761
Atomization free energy at 298.15 K (kcal/mol): -1534.169771213