Molecule SMILES: CC(O)C1OC11COC1
Rotational constants A, B, C (GHz): 3.42391, 0.99545, 0.88891
Dipole moment mu (Debye): 2.5197
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1358.1167
Zero-point vibrational energy (Hartree): 0.156654
Internal energy at 0 K (Hartree): -460.112754
Internal energy at 298.15 K (Hartree): -460.103323
Enthalpy at 298.15 K (Hartree): -460.102379
Free energy at 298.15 K (Hartree): -460.147768
Heat capacity at 298.15 K (cal/mol K): 34.043
Atomization energy at 0 K (kcal/mol): -1779.3990333951
Atomization energy at 298.15 K (kcal/mol): -1790.367263206
Atomization enthalpy at 298.15 K (kcal/mol): -1801.036171224
Atomization free energy at 298.15 K (kcal/mol): -1651.603688