Molecule SMILES: CC(=O)C(CO)C1CO1
Rotational constants A, B, C (GHz): 2.17785, 1.22311, 0.93643
Dipole moment mu (Debye): 2.7478
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1310.3107
Zero-point vibrational energy (Hartree): 0.156739
Internal energy at 0 K (Hartree): -460.152207
Internal energy at 298.15 K (Hartree): -460.14238
Enthalpy at 298.15 K (Hartree): -460.141436
Free energy at 298.15 K (Hartree): -460.187817
Heat capacity at 298.15 K (cal/mol K): 34.898
Atomization energy at 0 K (kcal/mol): -1804.1561459721
Atomization energy at 298.15 K (kcal/mol): -1814.875882219
Atomization enthalpy at 298.15 K (kcal/mol): -1825.544790237
Atomization free energy at 298.15 K (kcal/mol): -1676.7347959411