Molecule SMILES: CC1OC11C2OC1C2=O
Rotational constants A, B, C (GHz): 3.82421, 1.22072, 1.10757
Dipole moment mu (Debye): 3.3811
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1102.0904
Zero-point vibrational energy (Hartree): 0.109908
Internal energy at 0 K (Hartree): -457.671279
Internal energy at 298.15 K (Hartree): -457.663471
Enthalpy at 298.15 K (Hartree): -457.662527
Free energy at 298.15 K (Hartree): -457.703742
Heat capacity at 298.15 K (cal/mol K): 29.154
Atomization energy at 0 K (kcal/mol): -1503.0547374481
Atomization energy at 298.15 K (kcal/mol): -1511.4872033901
Atomization enthalpy at 298.15 K (kcal/mol): -1519.7841273881
Atomization free energy at 298.15 K (kcal/mol): -1400.400540138