Molecule SMILES: C(COCC(=O)CO)O
Rotational constants A, B, C (GHz): 3.34344, 0.85691, 0.72534
Dipole moment mu (Debye): 4.6142
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1558.0437
Zero-point vibrational energy (Hartree): 0.156015
Internal energy at 0 K (Hartree): -497.281946
Internal energy at 298.15 K (Hartree): -497.271577
Enthalpy at 298.15 K (Hartree): -497.270632
Free energy at 298.15 K (Hartree): -497.318912
Heat capacity at 298.15 K (cal/mol K): 35.806
Atomization energy at 0 K (kcal/mol): -1748.8926833601
Atomization energy at 298.15 K (kcal/mol): -1759.27168222
Atomization enthalpy at 298.15 K (kcal/mol): -1769.939962729
Atomization free energy at 298.15 K (kcal/mol): -1622.0662118611