Molecule SMILES: CCC(O)C1C(O)C1O
Rotational constants A, B, C (GHz): 2.48484, 1.07818, 0.90459
Dipole moment mu (Debye): 2.3183
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1386.7828
Zero-point vibrational energy (Hartree): 0.180113
Internal energy at 0 K (Hartree): -461.331584
Internal energy at 298.15 K (Hartree): -461.321167
Enthalpy at 298.15 K (Hartree): -461.320223
Free energy at 298.15 K (Hartree): -461.367171
Heat capacity at 298.15 K (cal/mol K): 38.436
Atomization energy at 0 K (kcal/mol): -1916.3742079511
Atomization energy at 298.15 K (kcal/mol): -1928.500819376
Atomization enthalpy at 298.15 K (kcal/mol): -1940.355719404
Atomization free energy at 298.15 K (kcal/mol): -1775.5674634411