Molecule SMILES: CC(O)C(=O)C1OC1C
Rotational constants A, B, C (GHz): 2.48105, 1.14542, 1.05724
Dipole moment mu (Debye): 2.5553
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1261.3758
Zero-point vibrational energy (Hartree): 0.155811
Internal energy at 0 K (Hartree): -460.160938
Internal energy at 298.15 K (Hartree): -460.150989
Enthalpy at 298.15 K (Hartree): -460.150045
Free energy at 298.15 K (Hartree): -460.19622
Heat capacity at 298.15 K (cal/mol K): 35.775
Atomization energy at 0 K (kcal/mol): -1809.6349270511
Atomization energy at 298.15 K (kcal/mol): -1820.2781072
Atomization enthalpy at 298.15 K (kcal/mol): -1830.947015218
Atomization free energy at 298.15 K (kcal/mol): -1682.007754068