Molecule SMILES: CC(=O)C(C)(O)C1CO1
Rotational constants A, B, C (GHz): 2.45792, 1.24826, 1.22232
Dipole moment mu (Debye): 1.7129
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1164.9187
Zero-point vibrational energy (Hartree): 0.155596
Internal energy at 0 K (Hartree): -460.161786
Internal energy at 298.15 K (Hartree): -460.151939
Enthalpy at 298.15 K (Hartree): -460.150995
Free energy at 298.15 K (Hartree): -460.19672
Heat capacity at 298.15 K (cal/mol K): 36.064
Atomization energy at 0 K (kcal/mol): -1810.1670546831
Atomization energy at 298.15 K (kcal/mol): -1820.8742407501
Atomization enthalpy at 298.15 K (kcal/mol): -1831.5431487681
Atomization free energy at 298.15 K (kcal/mol): -1682.3215085681