Molecule SMILES: COC(CO)C(=O)C=O
Rotational constants A, B, C (GHz): 1.89054, 1.35121, 0.92117
Dipole moment mu (Debye): 1.7249
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.1067
HOMO-LUMO gap (Hartree): 0.1446
Electronic spatial extent r2 (Bohr^2): 1283.6314
Zero-point vibrational energy (Hartree): 0.131906
Internal energy at 0 K (Hartree): -496.091501
Internal energy at 298.15 K (Hartree): -496.081312
Enthalpy at 298.15 K (Hartree): -496.080368
Free energy at 298.15 K (Hartree): -496.127558
Heat capacity at 298.15 K (cal/mol K): 34.517
Atomization energy at 0 K (kcal/mol): -1629.7293517691
Atomization energy at 298.15 K (kcal/mol): -1638.4441967611
Atomization enthalpy at 298.15 K (kcal/mol): -1647.9271127691
Atomization free energy at 298.15 K (kcal/mol): -1515.7034363611