Molecule SMILES: OC1C2CCOC1C2=O
Rotational constants A, B, C (GHz): 2.41675, 1.73378, 1.53964
Dipole moment mu (Debye): 1.8375
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 940.4002
Zero-point vibrational energy (Hartree): 0.137442
Internal energy at 0 K (Hartree): -458.95408
Internal energy at 298.15 K (Hartree): -458.946788
Enthalpy at 298.15 K (Hartree): -458.945844
Free energy at 298.15 K (Hartree): -458.985569
Heat capacity at 298.15 K (cal/mol K): 29.039
Atomization energy at 0 K (kcal/mol): -1680.1722902431
Atomization energy at 298.15 K (kcal/mol): -1690.7056563171
Atomization enthalpy at 298.15 K (kcal/mol): -1700.1885723251
Atomization free energy at 298.15 K (kcal/mol): -1563.535937395