Molecule SMILES: C(C=O)OC(=O)C=O
Rotational constants A, B, C (GHz): 5.60771, 1.06853, 0.97169
Dipole moment mu (Debye): 1.1344
Isotropic polarizability alpha (Bohr^3): 52.96
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.1001
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1115.7375
Zero-point vibrational energy (Hartree): 0.080014
Internal energy at 0 K (Hartree): -455.640355
Internal energy at 298.15 K (Hartree): -455.632116
Enthalpy at 298.15 K (Hartree): -455.631172
Free energy at 298.15 K (Hartree): -455.674752
Heat capacity at 298.15 K (cal/mol K): 26.506
Atomization energy at 0 K (kcal/mol): -1251.1644672311
Atomization energy at 298.15 K (kcal/mol): -1256.659563544
Atomization enthalpy at 298.15 K (kcal/mol): -1263.178127036
Atomization free energy at 298.15 K (kcal/mol): -1171.965928832