Molecule SMILES: CC1C(O)C1OC(C)=O
Rotational constants A, B, C (GHz): 2.73245, 1.09464, 0.99547
Dipole moment mu (Debye): 1.3356
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1293.9892
Zero-point vibrational energy (Hartree): 0.155739
Internal energy at 0 K (Hartree): -460.178684
Internal energy at 298.15 K (Hartree): -460.168274
Enthalpy at 298.15 K (Hartree): -460.16733
Free energy at 298.15 K (Hartree): -460.215525
Heat capacity at 298.15 K (cal/mol K): 35.98
Atomization energy at 0 K (kcal/mol): -1820.7707017651
Atomization energy at 298.15 K (kcal/mol): -1831.1246002651
Atomization enthalpy at 298.15 K (kcal/mol): -1841.793508283
Atomization free energy at 298.15 K (kcal/mol): -1694.121815313