Molecule SMILES: CC1OCC(O)C1C=O
Rotational constants A, B, C (GHz): 1.89084, 1.82323, 1.0466
Dipole moment mu (Debye): 3.6966
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1158.7589
Zero-point vibrational energy (Hartree): 0.157829
Internal energy at 0 K (Hartree): -460.169258
Internal energy at 298.15 K (Hartree): -460.159962
Enthalpy at 298.15 K (Hartree): -460.159017
Free energy at 298.15 K (Hartree): -460.204098
Heat capacity at 298.15 K (cal/mol K): 33.712
Atomization energy at 0 K (kcal/mol): -1814.8558019311
Atomization energy at 298.15 K (kcal/mol): -1825.9087454571
Atomization enthalpy at 298.15 K (kcal/mol): -1836.5770259661
Atomization free energy at 298.15 K (kcal/mol): -1686.95126997