Molecule SMILES: CC(=O)C1(COC1)OC
Rotational constants A, B, C (GHz): 1.98222, 1.6025, 1.2093
Dipole moment mu (Debye): 2.9978
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1131.8307
Zero-point vibrational energy (Hartree): 0.155864
Internal energy at 0 K (Hartree): -460.142172
Internal energy at 298.15 K (Hartree): -460.132239
Enthalpy at 298.15 K (Hartree): -460.131294
Free energy at 298.15 K (Hartree): -460.177703
Heat capacity at 298.15 K (cal/mol K): 34.651
Atomization energy at 0 K (kcal/mol): -1797.8590931571
Atomization energy at 298.15 K (kcal/mol): -1808.5123134501
Atomization enthalpy at 298.15 K (kcal/mol): -1819.1805939591
Atomization free energy at 298.15 K (kcal/mol): -1670.388169915