Molecule SMILES: COCC(CO)OC=O
Rotational constants A, B, C (GHz): 1.83009, 1.247, 0.9875
Dipole moment mu (Debye): 5.5664
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1317.4493
Zero-point vibrational energy (Hartree): 0.156826
Internal energy at 0 K (Hartree): -497.299335
Internal energy at 298.15 K (Hartree): -497.289087
Enthalpy at 298.15 K (Hartree): -497.288143
Free energy at 298.15 K (Hartree): -497.335412
Heat capacity at 298.15 K (cal/mol K): 35.227
Atomization energy at 0 K (kcal/mol): -1759.8044373611
Atomization energy at 298.15 K (kcal/mol): -1770.2593648101
Atomization enthalpy at 298.15 K (kcal/mol): -1780.9282728281
Atomization free energy at 298.15 K (kcal/mol): -1632.4201103611