Molecule SMILES: O=CC1OCOC11CC1
Rotational constants A, B, C (GHz): 2.46028, 1.65668, 1.2153
Dipole moment mu (Debye): 2.4728
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1042.2152
Zero-point vibrational energy (Hartree): 0.134783
Internal energy at 0 K (Hartree): -458.942267
Internal energy at 298.15 K (Hartree): -458.934118
Enthalpy at 298.15 K (Hartree): -458.933174
Free energy at 298.15 K (Hartree): -458.976214
Heat capacity at 298.15 K (cal/mol K): 29.855
Atomization energy at 0 K (kcal/mol): -1672.7595264261
Atomization energy at 298.15 K (kcal/mol): -1682.755117287
Atomization enthalpy at 298.15 K (kcal/mol): -1692.238033295
Atomization free energy at 298.15 K (kcal/mol): -1557.6655907001