Molecule SMILES: CC1OC2OCC1C2=O
Rotational constants A, B, C (GHz): 2.69812, 1.62892, 1.4993
Dipole moment mu (Debye): 2.8371
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 960.7968
Zero-point vibrational energy (Hartree): 0.137039
Internal energy at 0 K (Hartree): -458.974014
Internal energy at 298.15 K (Hartree): -458.966603
Enthalpy at 298.15 K (Hartree): -458.965659
Free energy at 298.15 K (Hartree): -459.005898
Heat capacity at 298.15 K (cal/mol K): 28.693
Atomization energy at 0 K (kcal/mol): -1692.6810546491
Atomization energy at 298.15 K (kcal/mol): -1703.1397471521
Atomization enthalpy at 298.15 K (kcal/mol): -1712.6226631601
Atomization free energy at 298.15 K (kcal/mol): -1576.292567856