Molecule SMILES: C(COCC(=O)C=O)O
Rotational constants A, B, C (GHz): 3.58149, 0.86517, 0.73717
Dipole moment mu (Debye): 2.1002
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.1117
HOMO-LUMO gap (Hartree): 0.1418
Electronic spatial extent r2 (Bohr^2): 1490.6545
Zero-point vibrational energy (Hartree): 0.132274
Internal energy at 0 K (Hartree): -496.09351
Internal energy at 298.15 K (Hartree): -496.08366
Enthalpy at 298.15 K (Hartree): -496.082716
Free energy at 298.15 K (Hartree): -496.129925
Heat capacity at 298.15 K (cal/mol K): 33.537
Atomization energy at 0 K (kcal/mol): -1630.9900173501
Atomization energy at 298.15 K (kcal/mol): -1639.917587893
Atomization enthalpy at 298.15 K (kcal/mol): -1649.400503901
Atomization free energy at 298.15 K (kcal/mol): -1517.1887501641