Molecule SMILES: CCC(O)(C=O)C(C)O
Rotational constants A, B, C (GHz): 2.04217, 1.35316, 1.08455
Dipole moment mu (Debye): 3.8018
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1249.485
Zero-point vibrational energy (Hartree): 0.178036
Internal energy at 0 K (Hartree): -461.373464
Internal energy at 298.15 K (Hartree): -461.362479
Enthalpy at 298.15 K (Hartree): -461.361535
Free energy at 298.15 K (Hartree): -461.409138
Heat capacity at 298.15 K (cal/mol K): 39.977
Atomization energy at 0 K (kcal/mol): -1942.6542848711
Atomization energy at 298.15 K (kcal/mol): -1954.4244711841
Atomization enthalpy at 298.15 K (kcal/mol): -1966.2793712121
Atomization free energy at 298.15 K (kcal/mol): -1801.9021336441