Molecule SMILES: CC(O)C(CO)C1CO1
Rotational constants A, B, C (GHz): 2.0554, 1.31325, 0.864
Dipole moment mu (Debye): 3.6427
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1362.4428
Zero-point vibrational energy (Hartree): 0.180414
Internal energy at 0 K (Hartree): -461.330746
Internal energy at 298.15 K (Hartree): -461.320557
Enthalpy at 298.15 K (Hartree): -461.319612
Free energy at 298.15 K (Hartree): -461.366264
Heat capacity at 298.15 K (cal/mol K): 37.355
Atomization energy at 0 K (kcal/mol): -1915.8483554091
Atomization energy at 298.15 K (kcal/mol): -1928.118038886
Atomization enthalpy at 298.15 K (kcal/mol): -1939.972311405
Atomization free energy at 298.15 K (kcal/mol): -1774.9983127781