Molecule SMILES: C(C=O)OC(=O)CO
Rotational constants A, B, C (GHz): 7.24963, 0.84774, 0.81067
Dipole moment mu (Debye): 1.2276
Isotropic polarizability alpha (Bohr^3): 55.96
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1333.2197
Zero-point vibrational energy (Hartree): 0.103492
Internal energy at 0 K (Hartree): -456.841829
Internal energy at 298.15 K (Hartree): -456.832881
Enthalpy at 298.15 K (Hartree): -456.831937
Free energy at 298.15 K (Hartree): -456.87873
Heat capacity at 298.15 K (cal/mol K): 28.959
Atomization energy at 0 K (kcal/mol): -1377.2485955831
Atomization energy at 298.15 K (kcal/mol): -1384.075893503
Atomization enthalpy at 298.15 K (kcal/mol): -1391.780449005
Atomization free energy at 298.15 K (kcal/mol): -1286.2503779481