Molecule SMILES: CC(=O)C1C(O)C1CO
Rotational constants A, B, C (GHz): 2.77582, 1.10415, 1.05796
Dipole moment mu (Debye): 4.1286
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1252.1518
Zero-point vibrational energy (Hartree): 0.1576
Internal energy at 0 K (Hartree): -460.163876
Internal energy at 298.15 K (Hartree): -460.154373
Enthalpy at 298.15 K (Hartree): -460.153429
Free energy at 298.15 K (Hartree): -460.198607
Heat capacity at 298.15 K (cal/mol K): 34.895
Atomization energy at 0 K (kcal/mol): -1811.4785484931
Atomization energy at 298.15 K (kcal/mol): -1822.4015976561
Atomization enthalpy at 298.15 K (kcal/mol): -1833.0705056741
Atomization free energy at 298.15 K (kcal/mol): -1683.505618051