Molecule SMILES: CC(O)C1(C)OC1C=O
Rotational constants A, B, C (GHz): 2.39259, 1.1193, 0.99317
Dipole moment mu (Debye): 3.7653
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1297.2389
Zero-point vibrational energy (Hartree): 0.15484
Internal energy at 0 K (Hartree): -460.150793
Internal energy at 298.15 K (Hartree): -460.140527
Enthalpy at 298.15 K (Hartree): -460.139583
Free energy at 298.15 K (Hartree): -460.186425
Heat capacity at 298.15 K (cal/mol K): 36.762
Atomization energy at 0 K (kcal/mol): -1803.2688482461
Atomization energy at 298.15 K (kcal/mol): -1813.713108042
Atomization enthalpy at 298.15 K (kcal/mol): -1824.38201606
Atomization free energy at 298.15 K (kcal/mol): -1675.8613034131