Molecule SMILES: C1C(=O)COC12COC2
Rotational constants A, B, C (GHz): 3.92428, 1.13254, 1.04312
Dipole moment mu (Debye): 0.5965
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1155.2077
Zero-point vibrational energy (Hartree): 0.135331
Internal energy at 0 K (Hartree): -458.957715
Internal energy at 298.15 K (Hartree): -458.94984
Enthalpy at 298.15 K (Hartree): -458.948896
Free energy at 298.15 K (Hartree): -458.990955
Heat capacity at 298.15 K (cal/mol K): 29.17
Atomization energy at 0 K (kcal/mol): -1682.4532854581
Atomization energy at 298.15 K (kcal/mol): -1692.620813785
Atomization enthalpy at 298.15 K (kcal/mol): -1702.103729793
Atomization free energy at 298.15 K (kcal/mol): -1566.915700869