Molecule SMILES: C1C(=O)OC1(C=O)C=O
Rotational constants A, B, C (GHz): 2.67412, 1.33328, 1.0433
Dipole moment mu (Debye): 1.4715
Isotropic polarizability alpha (Bohr^3): 59.75
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): -0.0731
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1096.2183
Zero-point vibrational energy (Hartree): 0.085613
Internal energy at 0 K (Hartree): -493.728912
Internal energy at 298.15 K (Hartree): -493.720548
Enthalpy at 298.15 K (Hartree): -493.719603
Free energy at 298.15 K (Hartree): -493.762908
Heat capacity at 298.15 K (cal/mol K): 28.674
Atomization energy at 0 K (kcal/mol): -1402.8867307961
Atomization energy at 298.15 K (kcal/mol): -1409.192568737
Atomization enthalpy at 298.15 K (kcal/mol): -1416.302873216
Atomization free energy at 298.15 K (kcal/mol): -1314.309442883